(6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C27H39N3O — CID 54019048

About (6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 54019048) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is (6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 54019048
• Molecular Formula: C27H39N3O
• Molecular Weight: 421.63 g/mol
• Exact Mass: 421.31
• IUPAC Name: (6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CCCCn1cc2c3c(cccc31)C1C[C@@H](C(=O)NC3CCCCCC3)CN(C)[C@@H]1C2
• InChI: InChI=1S/C27H39N3O/c1-3-4-14-30-18-19-16-25-23(22-12-9-13-24(30)26(19)22)15-20(17-29(25)2)27(31)28-21-10-7-5-6-8-11-21/h9,12-13,18,20-21,23,25H,3-8,10-11,14-17H2,1-2H3,(H,28,31)/t20-,23?,25-/m1/s1
• InChIKey: KXQIZSIKHVRCDF-GUNHNPDVSA-N
• XLogP: 5.24
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 54019048) is (6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

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

The canonical SMILES for (6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CCCCn1cc2c3c(cccc31)C1C[C@@H](C(=O)NC3CCCCCC3)CN(C)[C@@H]1C2.

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

The InChIKey is KXQIZSIKHVRCDF-GUNHNPDVSA-N. The full InChI is InChI=1S/C27H39N3O/c1-3-4-14-30-18-19-16-25-23(22-12-9-13-24(30)26(19)22)15-20(17-29(25)2)27(31)28-21-10-7-5-6-8-11-21/h9,12-13,18,20-21,23,25H,3-8,10-11,14-17H2,1-2H3,(H,28,31)/t20-,23?,25-/m1/s1.

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

(6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 421.63 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R)-4-butyl-N-cycloheptyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 54019048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).