compound 2b-1 [PMID: 12614873] (Q27076511)

2-{[(3S)-3-(Aminomethyl)-1-piperidinyl]carbonyl}-N-{1-[(1E)-1-cyclononen-1-ylmethyl]-4-piperidinyl}-9H-xanthene-9-carboximidic acid (English)

3 October 2016

chemical formula

C₃₆H₄₈N₄O₃

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

NCC1CCCN(C1)C(=O)C2=CC=C3C(=C2)C(C(=O)NC4CCN(CC4)CC5=CCCCCCCC5)C6=C(O3)C=CC=C6

1 reference

compound 2b-1 [PMID: 12614873] (English)

3 October 2016

isomeric SMILES

NC[C@@H]1CCCN(C1)C(=O)C2=CC=C3C(=C2)C(C(=O)NC4CCN(CC4)CC5=CCCCCCCC5)C6=C(O3)C=CC=C6

1 reference

compound 2b-1 [PMID: 12614873] (English)

InChI=1S/C36H48N4O3/c37-23-27-12-9-19-40(25-27)36(42)28-15-16-33-31(22-28)34(30-13-7-8-14-32(30)43-33)35(41)38-29-17-20-39(21-18-29)24-26-10-5-3-1-2-4-6-11-26/h7-8,10,13-16,22,27,29,34H,1-6,9,11-12,17-21,23-25,37H2,(H,38,41)/b26-10+/t27-,34?/m0/s1

3 October 2016

Identifiers

InChI

1 reference

compound 2b-1 [PMID: 12614873] (English)

AAPRNHKWNGDTOT-UXYOARKHSA-N

3 October 2016

InChIKey

1 reference

compound 2b-1 [PMID: 12614873] (English)

3 October 2016

1 reference

2-{[(3S)-3-(Aminomethyl)-1-piperidinyl]carbonyl}-N-{1-[(1E)-1-cyclononen-1-ylmethyl]-4-piperidinyl}-9H-xanthene-9-carboximidic acid (English)

3 October 2016

1 reference

26 December 2021

1 reference

1 reference

compound 2b-1 [PMID: 12614873] (English)