(4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole

C26H30N2O — CID 57217591

About (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole

(4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole (PubChem CID 57217591) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole.

Molecular Properties

• Compound Name: (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
• PubChem CID: 57217591
• Molecular Formula: C26H30N2O
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.24
• IUPAC Name: (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
• SMILES: C=CCN1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4ccc(C)cc4c3CC2C1
• InChI: InChI=1S/C26H30N2O/c1-4-11-28-12-10-26(19-6-5-7-21(14-19)29-3)16-25-23(15-20(26)17-28)22-13-18(2)8-9-24(22)27-25/h4-9,13-14,20,27H,1,10-12,15-17H2,2-3H3/t20?,26-/m1/s1
• InChIKey: WNPLSYODGXZPMY-NBXNUCLWSA-N
• XLogP: 5.03
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?

The IUPAC name of (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole (CID 57217591) is (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole.

What is the SMILES notation for (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?

The canonical SMILES for (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole is C=CCN1CC[C@]2(c3cccc(OC)c3)Cc3[nH]c4ccc(C)cc4c3CC2C1.

What is the InChIKey of (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?

The InChIKey is WNPLSYODGXZPMY-NBXNUCLWSA-N. The full InChI is InChI=1S/C26H30N2O/c1-4-11-28-12-10-26(19-6-5-7-21(14-19)29-3)16-25-23(15-20(26)17-28)22-13-18(2)8-9-24(22)27-25/h4-9,13-14,20,27H,1,10-12,15-17H2,2-3H3/t20?,26-/m1/s1.

What are the key properties of (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?

(4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole has a molecular weight of 386.54 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole is sourced from PubChem (CID 57217591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).