[4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

C29H27N3O4 — CID 19435652

About [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

[4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (PubChem CID 19435652) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
• PubChem CID: 19435652
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
• SMILES: COc1cccc(C23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4cccc([N+](=O)[O-])c24)C3)c1
• InChI: InChI=1S/C29H27N3O4/c1-36-22-10-5-9-20(15-22)29-13-14-31(28(33)19-7-3-2-4-8-19)18-21(29)16-23-25(17-29)30-24-11-6-12-26(27(23)24)32(34)35/h2-12,15,21,30H,13-14,16-18H2,1H3
• InChIKey: PHGFZLNUTRDAQT-UHFFFAOYSA-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

The IUPAC name of [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (CID 19435652) is [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.

What is the SMILES notation for [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

The canonical SMILES for [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is COc1cccc(C23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4cccc([N+](=O)[O-])c24)C3)c1.

What is the InChIKey of [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

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

What are the key properties of [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

[4a-(3-methoxyphenyl)-10-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 [4a-(3-methoxyphenyl)-10-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is sourced from PubChem (CID 19435652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).