tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide

C39H52N2O6 — CID 143770696

About tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide

tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide (PubChem CID 143770696) has the molecular formula C39H52N2O6 and a molecular weight of 644.85 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide.

Molecular Properties

• Compound Name: tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide
• PubChem CID: 143770696
• Molecular Formula: C39H52N2O6
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.38
• IUPAC Name: tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide
• SMILES: CC(CCC=O)OC(C)CNC=O.COc1ccc2c(c1)C=C(C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C30H35NO3.C9H17NO3/c1-19-15-22-16-23(33-5)12-14-24(22)28-27(20-9-7-6-8-10-20)25-13-11-21(17-26(25)31(28)18-19)29(32)34-30(2,3)4;1-8(4-3-5-11)13-9(2)6-10-7-12/h11-17,20H,6-10,18H2,1-5H3;5,7-9H,3-4,6H2,1-2H3,(H,10,12)
• InChIKey: ZSNFNGBLPQIKPV-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide?

The IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide (CID 143770696) is tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide.

What is the SMILES notation for tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide?

The canonical SMILES for tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide is CC(CCC=O)OC(C)CNC=O.COc1ccc2c(c1)C=C(C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide?

The InChIKey is ZSNFNGBLPQIKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3.C9H17NO3/c1-19-15-22-16-23(33-5)12-14-24(22)28-27(20-9-7-6-8-10-20)25-13-11-21(17-26(25)31(28)18-19)29(32)34-30(2,3)4;1-8(4-3-5-11)13-9(2)6-10-7-12/h11-17,20H,6-10,18H2,1-5H3;5,7-9H,3-4,6H2,1-2H3,(H,10,12).

What are the key properties of tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide?

tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide has a molecular weight of 644.85 g/mol, XLogP of 8.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 13-cyclohexyl-3-methoxy-6-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;N-[2-(5-oxopentan-2-yloxy)propyl]formamide is sourced from PubChem (CID 143770696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).