N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide

C35H36N4O2 — CID 10230755

About N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide

N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide (PubChem CID 10230755) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide
• PubChem CID: 10230755
• Molecular Formula: C35H36N4O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.28
• IUPAC Name: N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide
• SMILES: CC(Cc1c[nH]c2ccccc12)(NC(=O)c1cc2ccccc2cn1)C(=O)NCC1(c2ccccc2)CCCCC1
• InChI: InChI=1S/C35H36N4O2/c1-34(21-27-23-36-30-17-9-8-16-29(27)30,39-32(40)31-20-25-12-6-7-13-26(25)22-37-31)33(41)38-24-35(18-10-3-11-19-35)28-14-4-2-5-15-28/h2,4-9,12-17,20,22-23,36H,3,10-11,18-19,21,24H2,1H3,(H,38,41)(H,39,40)
• InChIKey: YFOONCQHVPKMCY-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide?

The IUPAC name of N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide (CID 10230755) is N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide.

What is the SMILES notation for N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide?

The canonical SMILES for N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide is CC(Cc1c[nH]c2ccccc12)(NC(=O)c1cc2ccccc2cn1)C(=O)NCC1(c2ccccc2)CCCCC1.

What is the InChIKey of N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide?

The InChIKey is YFOONCQHVPKMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2/c1-34(21-27-23-36-30-17-9-8-16-29(27)30,39-32(40)31-20-25-12-6-7-13-26(25)22-37-31)33(41)38-24-35(18-10-3-11-19-35)28-14-4-2-5-15-28/h2,4-9,12-17,20,22-23,36H,3,10-11,18-19,21,24H2,1H3,(H,38,41)(H,39,40).

What are the key properties of N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide?

N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 10230755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).