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

C35H47N5O2 — CID 156773316

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

4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 156773316) has the molecular formula C35H47N5O2 and a molecular weight of 569.79 g/mol. Its IUPAC name is 4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide
• PubChem CID: 156773316
• Molecular Formula: C35H47N5O2
• Molecular Weight: 569.79 g/mol
• Exact Mass: 569.37
• IUPAC Name: 4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(N)CC4)c4cc(-c5cnn(C(C)C)c5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C35H47N5O2/c1-24(2)40-22-28(21-38-40)27-11-18-37-32(20-27)39(33(41)26-5-8-30(36)9-6-26)23-34-12-15-35(16-13-34,17-14-34)29-7-10-31(42-4)25(3)19-29/h7,10-11,18-22,24,26,30H,5-6,8-9,12-17,23,36H2,1-4H3
• InChIKey: USHVHRQXSLALOX-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide (CID 156773316) is 4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide is COc1ccc(C23CCC(CN(C(=O)C4CCC(N)CC4)c4cc(-c5cnn(C(C)C)c5)ccn4)(CC2)CC3)cc1C.

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

The InChIKey is USHVHRQXSLALOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O2/c1-24(2)40-22-28(21-38-40)27-11-18-37-32(20-27)39(33(41)26-5-8-30(36)9-6-26)23-34-12-15-35(16-13-34,17-14-34)29-7-10-31(42-4)25(3)19-29/h7,10-11,18-22,24,26,30H,5-6,8-9,12-17,23,36H2,1-4H3.

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

4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 569.79 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156773316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).