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

C30H30N4O5 — CID 25303346

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

N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide (PubChem CID 25303346) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
• PubChem CID: 25303346
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
• SMILES: COc1ccccc1CN(C(=O)c1cnccn1)[C@H](C(=O)NCc1ccccc1)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C30H30N4O5/c1-37-25-12-8-7-11-23(25)20-34(30(36)24-19-31-15-16-32-24)28(22-13-14-26(38-2)27(17-22)39-3)29(35)33-18-21-9-5-4-6-10-21/h4-17,19,28H,18,20H2,1-3H3,(H,33,35)/t28-/m0/s1
• InChIKey: TYOHSHBVXCAZSU-NDEPHWFRSA-N
• XLogP: 4.20
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide (CID 25303346) is N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide is COc1ccccc1CN(C(=O)c1cnccn1)[C@H](C(=O)NCc1ccccc1)c1ccc(OC)c(OC)c1.

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

The InChIKey is TYOHSHBVXCAZSU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-37-25-12-8-7-11-23(25)20-34(30(36)24-19-31-15-16-32-24)28(22-13-14-26(38-2)27(17-22)39-3)29(35)33-18-21-9-5-4-6-10-21/h4-17,19,28H,18,20H2,1-3H3,(H,33,35)/t28-/m0/s1.

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

N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 526.59 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 25303346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).