[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

C29H27N3O4 — CID 57144998

About [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (PubChem CID 57144998) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
• PubChem CID: 57144998
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
• SMILES: COc1cccc([C@]23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4ccc([N+](=O)[O-])cc24)C3)c1
• InChI: InChI=1S/C29H27N3O4/c1-36-23-9-5-8-20(14-23)29-12-13-31(28(33)19-6-3-2-4-7-19)18-21(29)15-24-25-16-22(32(34)35)10-11-26(25)30-27(24)17-29/h2-11,14,16,21,30H,12-13,15,17-18H2,1H3/t21?,29-/m1/s1
• InChIKey: OPLBZVRLPQYCJX-NLLRYDLESA-N
• XLogP: 5.28
• TPSA: 88.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

The IUPAC name of [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (CID 57144998) is [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.

What is the SMILES notation for [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

The canonical SMILES for [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is COc1cccc([C@]23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4ccc([N+](=O)[O-])cc24)C3)c1.

What is the InChIKey of [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

The InChIKey is OPLBZVRLPQYCJX-NLLRYDLESA-N. The full InChI is InChI=1S/C29H27N3O4/c1-36-23-9-5-8-20(14-23)29-12-13-31(28(33)19-6-3-2-4-7-19)18-21(29)15-24-25-16-22(32(34)35)10-11-26(25)30-27(24)17-29/h2-11,14,16,21,30H,12-13,15,17-18H2,1H3/t21?,29-/m1/s1.

What are the key properties of [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

[(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone has a molecular weight of 481.55 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is sourced from PubChem (CID 57144998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).