N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

C31H42N4O2 — CID 66889836

About N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 66889836) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
• PubChem CID: 66889836
• Molecular Formula: C31H42N4O2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.33
• IUPAC Name: N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCCC1c1cnc2c(c1)C(c1ccccc1)CCC2)C1CCCCC1
• InChI: InChI=1S/C31H42N4O2/c1-21(32-2)30(36)34-29(23-13-7-4-8-14-23)31(37)35-18-10-17-28(35)24-19-26-25(22-11-5-3-6-12-22)15-9-16-27(26)33-20-24/h3,5-6,11-12,19-21,23,25,28-29,32H,4,7-10,13-18H2,1-2H3,(H,34,36)
• InChIKey: NDMHFSMFOWUWNP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 66889836) is N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1c1cnc2c(c1)C(c1ccccc1)CCC2)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?

The InChIKey is NDMHFSMFOWUWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-21(32-2)30(36)34-29(23-13-7-4-8-14-23)31(37)35-18-10-17-28(35)24-19-26-25(22-11-5-3-6-12-22)15-9-16-27(26)33-20-24/h3,5-6,11-12,19-21,23,25,28-29,32H,4,7-10,13-18H2,1-2H3,(H,34,36).

What are the key properties of N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?

N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 502.70 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 66889836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).