(6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C30H40N4O — CID 54108968

About (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 54108968) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 54108968
• Molecular Formula: C30H40N4O
• Molecular Weight: 472.68 g/mol
• Exact Mass: 472.32
• IUPAC Name: (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CCCCn1cc2c3c(cccc31)C1C[C@@H](C(=O)N(C)C(C)C(C)c3ccccn3)CN(C)[C@@H]1C2
• InChI: InChI=1S/C30H40N4O/c1-6-7-15-34-19-22-17-28-25(24-11-10-13-27(34)29(22)24)16-23(18-32(28)4)30(35)33(5)21(3)20(2)26-12-8-9-14-31-26/h8-14,19-21,23,25,28H,6-7,15-18H2,1-5H3/t20?,21?,23-,25?,28-/m1/s1
• InChIKey: NFSSBCSWINFAQO-PPWKHDAQSA-N
• XLogP: 5.45
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 54108968) is (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The canonical SMILES for (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CCCCn1cc2c3c(cccc31)C1C[C@@H](C(=O)N(C)C(C)C(C)c3ccccn3)CN(C)[C@@H]1C2.

What is the InChIKey of (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is NFSSBCSWINFAQO-PPWKHDAQSA-N. The full InChI is InChI=1S/C30H40N4O/c1-6-7-15-34-19-22-17-28-25(24-11-10-13-27(34)29(22)24)16-23(18-32(28)4)30(35)33(5)21(3)20(2)26-12-8-9-14-31-26/h8-14,19-21,23,25,28H,6-7,15-18H2,1-5H3/t20?,21?,23-,25?,28-/m1/s1.

What are the key properties of (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

(6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 472.68 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R)-4-butyl-N,7-dimethyl-N-(3-pyridin-2-ylbutan-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 54108968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).