N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide

C29H34N4O5 — CID 1167455

About N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide (PubChem CID 1167455) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
• PubChem CID: 1167455
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
• SMILES: COc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C29H34N4O5/c1-36-23-12-9-20(10-13-23)19-33(29(35)24-18-30-15-16-31-24)27(28(34)32-22-7-5-4-6-8-22)21-11-14-25(37-2)26(17-21)38-3/h9-18,22,27H,4-8,19H2,1-3H3,(H,32,34)/t27-/m0/s1
• InChIKey: PCRBQSWVEKSEFE-MHZLTWQESA-N
• XLogP: 4.34
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide (CID 1167455) is N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide is COc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide?

The InChIKey is PCRBQSWVEKSEFE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34N4O5/c1-36-23-12-9-20(10-13-23)19-33(29(35)24-18-30-15-16-31-24)27(28(34)32-22-7-5-4-6-8-22)21-11-14-25(37-2)26(17-21)38-3/h9-18,22,27H,4-8,19H2,1-3H3,(H,32,34)/t27-/m0/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide?

N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1167455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).