4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol

C29H30N2O — CID 67693282

About 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol

4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol (PubChem CID 67693282) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol.

Molecular Properties

• Compound Name: 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol
• PubChem CID: 67693282
• Molecular Formula: C29H30N2O
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.24
• IUPAC Name: 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol
• SMILES: Cc1cccc2c3c([nH]c12)CC1(c2ccc(O)cc2)CCN(Cc2ccccc2)CC1C3
• InChI: InChI=1S/C29H30N2O/c1-20-6-5-9-25-26-16-23-19-31(18-21-7-3-2-4-8-21)15-14-29(23,17-27(26)30-28(20)25)22-10-12-24(32)13-11-22/h2-13,23,30,32H,14-19H2,1H3
• InChIKey: OUTGNBNXVDCMTP-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 39.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?

The IUPAC name of 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol (CID 67693282) is 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol.

What is the SMILES notation for 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?

The canonical SMILES for 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol is Cc1cccc2c3c([nH]c12)CC1(c2ccc(O)cc2)CCN(Cc2ccccc2)CC1C3.

What is the InChIKey of 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?

The InChIKey is OUTGNBNXVDCMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O/c1-20-6-5-9-25-26-16-23-19-31(18-21-7-3-2-4-8-21)15-14-29(23,17-27(26)30-28(20)25)22-10-12-24(32)13-11-22/h2-13,23,30,32H,14-19H2,1H3.

What are the key properties of 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?

4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol has a molecular weight of 422.57 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-benzyl-7-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol is sourced from PubChem (CID 67693282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).