4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid

C31H29N3O4 — CID 78225931

About 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid

4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid (PubChem CID 78225931) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid
• PubChem CID: 78225931
• Molecular Formula: C31H29N3O4
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.22
• IUPAC Name: 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid
• SMILES: COc1cc([C@@H]2Nc3ccc(C(N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2ccc(C(=O)O)cc2)cc1O
• InChI: InChI=1S/C31H29N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-30,34-35H,12,32-33H2,1H3,(H,36,37)/t24-,28-,29+/m1/s1
• InChIKey: RTGXWURTVBYSDI-USOMCTOXSA-N
• XLogP: 5.15
• TPSA: 130.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid?

The IUPAC name of 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid (CID 78225931) is 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid.

What is the SMILES notation for 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid?

The canonical SMILES for 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid is COc1cc([C@@H]2Nc3ccc(C(N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2ccc(C(=O)O)cc2)cc1O.

What is the InChIKey of 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid?

The InChIKey is RTGXWURTVBYSDI-USOMCTOXSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-30,34-35H,12,32-33H2,1H3,(H,36,37)/t24-,28-,29+/m1/s1.

What are the key properties of 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid?

4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid has a molecular weight of 507.59 g/mol, XLogP of 5.15, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6R,6aR,11bR)-2-(diaminomethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5-hydroxy-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 78225931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).