N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide

C29H45N5O3 — CID 23961817

About N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23961817) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
• PubChem CID: 23961817
• Molecular Formula: C29H45N5O3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.35
• IUPAC Name: N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
• SMILES: Cc1ccccc1CN(CCN1CCOCC1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)C2CC2)C1
• InChI: InChI=1S/C29H45N5O3/c1-21-4-2-3-5-23(21)19-33(13-12-32-14-16-37-17-15-32)26-18-27(34(20-26)29(36)22-6-7-22)28(35)31-25-10-8-24(30)9-11-25/h2-5,22,24-27H,6-20,30H2,1H3,(H,31,35)
• InChIKey: KPMCNMWLLUYMMA-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 91.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide?

The IUPAC name of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide (CID 23961817) is N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide is Cc1ccccc1CN(CCN1CCOCC1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)C2CC2)C1.

What is the InChIKey of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide?

The InChIKey is KPMCNMWLLUYMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-21-4-2-3-5-23(21)19-33(13-12-32-14-16-37-17-15-32)26-18-27(34(20-26)29(36)22-6-7-22)28(35)31-25-10-8-24(30)9-11-25/h2-5,22,24-27H,6-20,30H2,1H3,(H,31,35).

What are the key properties of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide?

N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 511.71 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23961817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).