N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide

C29H40N4O2 — CID 156893109

About N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 156893109) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide
• PubChem CID: 156893109
• Molecular Formula: C29H40N4O2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.32
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide
• SMILES: CC1(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)CCCN1
• InChI: InChI=1S/C29H40N4O2/c1-28(2,3)22-13-15-24(16-14-22)33(27(35)29(4)17-9-19-31-29)25(21-10-8-18-30-20-21)26(34)32-23-11-6-5-7-12-23/h8,10,13-16,18,20,23,25,31H,5-7,9,11-12,17,19H2,1-4H3,(H,32,34)
• InChIKey: GLPRBUMRJXFERY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide (CID 156893109) is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide is CC1(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NC2CCCCC2)c2cccnc2)CCCN1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide?

The InChIKey is GLPRBUMRJXFERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-28(2,3)22-13-15-24(16-14-22)33(27(35)29(4)17-9-19-31-29)25(21-10-8-18-30-20-21)26(34)32-23-11-6-5-7-12-23/h8,10,13-16,18,20,23,25,31H,5-7,9,11-12,17,19H2,1-4H3,(H,32,34).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide?

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 156893109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).