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

C31H38N4O5 — CID 98093939

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

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 98093939) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 98093939
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCCC2)N(CCc2cccc(C)c2)C(=O)c2cnccn2)cc(OC)c1OC
• InChI: InChI=1S/C31H38N4O5/c1-21-9-8-10-22(17-21)13-16-35(31(37)25-20-32-14-15-33-25)28(30(36)34-24-11-6-5-7-12-24)23-18-26(38-2)29(40-4)27(19-23)39-3/h8-10,14-15,17-20,24,28H,5-7,11-13,16H2,1-4H3,(H,34,36)/t28-/m1/s1
• InChIKey: ZRAIYYHMYYJNSQ-MUUNZHRXSA-N
• XLogP: 4.69
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.69
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-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide (CID 98093939) is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(CCc2cccc(C)c2)C(=O)c2cnccn2)cc(OC)c1OC.

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

The InChIKey is ZRAIYYHMYYJNSQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-21-9-8-10-22(17-21)13-16-35(31(37)25-20-32-14-15-33-25)28(30(36)34-24-11-6-5-7-12-24)23-18-26(38-2)29(40-4)27(19-23)39-3/h8-10,14-15,17-20,24,28H,5-7,11-13,16H2,1-4H3,(H,34,36)/t28-/m1/s1.

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

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 4.69, 11 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-[2-(3-methylphenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 98093939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).