N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide

C30H38N4O3 — CID 156893006

About N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 156893006) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 156893006
• Molecular Formula: C30H38N4O3
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.29
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C23CCC(N2)C(=O)C3)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
• InChI: InChI=1S/C30H38N4O3/c1-29(2,3)21-11-13-23(14-12-21)34(28(37)30-16-15-24(33-30)25(35)18-30)26(20-8-7-17-31-19-20)27(36)32-22-9-5-4-6-10-22/h7-8,11-14,17,19,22,24,26,33H,4-6,9-10,15-16,18H2,1-3H3,(H,32,36)
• InChIKey: HCTDJKZOKRYLHV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide (CID 156893006) is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide is CC(C)(C)c1ccc(N(C(=O)C23CCC(N2)C(=O)C3)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is HCTDJKZOKRYLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-29(2,3)21-11-13-23(14-12-21)34(28(37)30-16-15-24(33-30)25(35)18-30)26(20-8-7-17-31-19-20)27(36)32-22-9-5-4-6-10-22/h7-8,11-14,17,19,22,24,26,33H,4-6,9-10,15-16,18H2,1-3H3,(H,32,36).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide?

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-oxo-7-azabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 156893006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).