methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate

C28H29N5O5 — CID 20948117

About methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate

methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate (PubChem CID 20948117) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate
• PubChem CID: 20948117
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)c1ncn2c1C(=O)N(C1CC1)C(C)(C(=O)NCc1ccc(C)cc1)C2
• InChI: InChI=1S/C28H29N5O5/c1-17-8-10-18(11-9-17)14-29-27(37)28(2)15-32-16-30-22(23(32)25(35)33(28)19-12-13-19)24(34)31-21-7-5-4-6-20(21)26(36)38-3/h4-11,16,19H,12-15H2,1-3H3,(H,29,37)(H,31,34)
• InChIKey: MSPZEIDVWROGGD-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate (CID 20948117) is methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ncn2c1C(=O)N(C1CC1)C(C)(C(=O)NCc1ccc(C)cc1)C2.

What is the InChIKey of methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?

The InChIKey is MSPZEIDVWROGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-17-8-10-18(11-9-17)14-29-27(37)28(2)15-32-16-30-22(23(32)25(35)33(28)19-12-13-19)24(34)31-21-7-5-4-6-20(21)26(36)38-3/h4-11,16,19H,12-15H2,1-3H3,(H,29,37)(H,31,34).

What are the key properties of methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate?

methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate has a molecular weight of 515.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[7-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 20948117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).