N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C29H26BrClN6O4 — CID 165414161

About N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 165414161) has the molecular formula C29H26BrClN6O4 and a molecular weight of 637.92 g/mol. Its IUPAC name is N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• PubChem CID: 165414161
• Molecular Formula: C29H26BrClN6O4
• Molecular Weight: 637.92 g/mol
• Exact Mass: 636.09
• IUPAC Name: N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
• SMILES: [H]/N=C(\N)[C@H](NC(=O)c1c2n(c(=O)n1-c1ccc(OC)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2)c1ccccc1
• InChI: InChI=1S/C29H26BrClN6O4/c1-41-20-10-8-19(9-11-20)37-25(27(38)34-24(26(32)33)17-5-3-2-4-6-17)23-16-35(13-14-36(23)29(37)40)28(39)18-7-12-21(30)22(31)15-18/h2-12,15,24H,13-14,16H2,1H3,(H3,32,33)(H,34,38)/t24-/m1/s1
• InChIKey: MPFWUVRZHYZSIJ-XMMPIXPASA-N
• XLogP: 4.13
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.92
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The IUPAC name of N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 165414161) is N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

What is the SMILES notation for N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The canonical SMILES for N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is [H]/N=C(\N)[C@H](NC(=O)c1c2n(c(=O)n1-c1ccc(OC)cc1)CCN(C(=O)c1ccc(Br)c(Cl)c1)C2)c1ccccc1.

What is the InChIKey of N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

The InChIKey is MPFWUVRZHYZSIJ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H26BrClN6O4/c1-41-20-10-8-19(9-11-20)37-25(27(38)34-24(26(32)33)17-5-3-2-4-6-17)23-16-35(13-14-36(23)29(37)40)28(39)18-7-12-21(30)22(31)15-18/h2-12,15,24H,13-14,16H2,1H3,(H3,32,33)(H,34,38)/t24-/m1/s1.

What are the key properties of N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?

N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 637.92 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-amino-2-imino-1-phenylethyl]-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 165414161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).