N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide

C30H36N4O5 — CID 1166801

About N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide (PubChem CID 1166801) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide
• PubChem CID: 1166801
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cc(C)cc(C)c2)cc(OC)c1OC
• InChI: InChI=1S/C30H36N4O5/c1-19-13-20(2)15-23(14-19)34(30(36)24-18-31-11-12-32-24)27(29(35)33-22-9-7-6-8-10-22)21-16-25(37-3)28(39-5)26(17-21)38-4/h11-18,22,27H,6-10H2,1-5H3,(H,33,35)/t27-/m1/s1
• InChIKey: BJVPNLGUFVMCRN-HHHXNRCGSA-N
• XLogP: 4.96
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide?

The IUPAC name of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide (CID 1166801) is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide?

The canonical SMILES for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cc(C)cc(C)c2)cc(OC)c1OC.

What is the InChIKey of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide?

The InChIKey is BJVPNLGUFVMCRN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-19-13-20(2)15-23(14-19)34(30(36)24-18-31-11-12-32-24)27(29(35)33-22-9-7-6-8-10-22)21-16-25(37-3)28(39-5)26(17-21)38-4/h11-18,22,27H,6-10H2,1-5H3,(H,33,35)/t27-/m1/s1.

What are the key properties of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide?

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 1166801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).