(6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide

C27H34ClN5O3 — CID 95073016

About (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide

(6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide (PubChem CID 95073016) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide.

Molecular Properties

• Compound Name: (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide
• PubChem CID: 95073016
• Molecular Formula: C27H34ClN5O3
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.24
• IUPAC Name: (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide
• SMILES: C[C@@]1(C(=O)NCc2ccccc2Cl)Cn2cnc(C(=O)NC3CCCCCCC3)c2C(=O)N1C1CC1
• InChI: InChI=1S/C27H34ClN5O3/c1-27(26(36)29-15-18-9-7-8-12-21(18)28)16-32-17-30-22(23(32)25(35)33(27)20-13-14-20)24(34)31-19-10-5-3-2-4-6-11-19/h7-9,12,17,19-20H,2-6,10-11,13-16H2,1H3,(H,29,36)(H,31,34)/t27-/m0/s1
• InChIKey: BMHZTKOLFBYFNO-MHZLTWQESA-N
• XLogP: 4.07
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?

The IUPAC name of (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide (CID 95073016) is (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide.

What is the SMILES notation for (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?

The canonical SMILES for (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide is C[C@@]1(C(=O)NCc2ccccc2Cl)Cn2cnc(C(=O)NC3CCCCCCC3)c2C(=O)N1C1CC1.

What is the InChIKey of (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?

The InChIKey is BMHZTKOLFBYFNO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-27(26(36)29-15-18-9-7-8-12-21(18)28)16-32-17-30-22(23(32)25(35)33(27)20-13-14-20)24(34)31-19-10-5-3-2-4-6-11-19/h7-9,12,17,19-20H,2-6,10-11,13-16H2,1H3,(H,29,36)(H,31,34)/t27-/m0/s1.

What are the key properties of (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?

(6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide has a molecular weight of 512.05 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-N-[(2-chlorophenyl)methyl]-1-N-cyclooctyl-7-cyclopropyl-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide is sourced from PubChem (CID 95073016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).