N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide

C38H50N4O3 — CID 163803251

About N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide

N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 163803251) has the molecular formula C38H50N4O3 and a molecular weight of 610.84 g/mol. Its IUPAC name is N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide
• PubChem CID: 163803251
• Molecular Formula: C38H50N4O3
• Molecular Weight: 610.84 g/mol
• Exact Mass: 610.39
• IUPAC Name: N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(CC(C)=O)CC4)c4cncc(-c5cnn(C(C)C)c5)c4)(CC2)CC3)cc1C
• InChI: InChI=1S/C38H50N4O3/c1-26(2)42-24-32(22-40-42)31-20-34(23-39-21-31)41(36(44)30-8-6-29(7-9-30)19-28(4)43)25-37-12-15-38(16-13-37,17-14-37)33-10-11-35(45-5)27(3)18-33/h10-11,18,20-24,26,29-30H,6-9,12-17,19,25H2,1-5H3
• InChIKey: YFZONMNNEHLPEZ-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.84
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide (CID 163803251) is N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide is COc1ccc(C23CCC(CN(C(=O)C4CCC(CC(C)=O)CC4)c4cncc(-c5cnn(C(C)C)c5)c4)(CC2)CC3)cc1C.

What is the InChIKey of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide?

The InChIKey is YFZONMNNEHLPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O3/c1-26(2)42-24-32(22-40-42)31-20-34(23-39-21-31)41(36(44)30-8-6-29(7-9-30)19-28(4)43)25-37-12-15-38(16-13-37,17-14-37)33-10-11-35(45-5)27(3)18-33/h10-11,18,20-24,26,29-30H,6-9,12-17,19,25H2,1-5H3.

What are the key properties of N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide?

N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 610.84 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-oxopropyl)-N-[5-(1-propan-2-ylpyrazol-4-yl)-3-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163803251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).