ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate

C32H36ClN5O3 — CID 163389976

About ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 163389976) has the molecular formula C32H36ClN5O3 and a molecular weight of 574.13 g/mol. Its IUPAC name is ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 163389976
• Molecular Formula: C32H36ClN5O3
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.25
• IUPAC Name: ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(N2CCN(C(=O)c3ccn4c(-c5ccc(Cl)cc5)nc(CC(C)C)c4c3)C(C)(C)C2)nc1
• InChI: InChI=1S/C32H36ClN5O3/c1-6-41-31(40)24-9-12-28(34-19-24)36-15-16-38(32(4,5)20-36)30(39)23-13-14-37-27(18-23)26(17-21(2)3)35-29(37)22-7-10-25(33)11-8-22/h7-14,18-19,21H,6,15-17,20H2,1-5H3
• InChIKey: NMNHXWWFMKTVQD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate (CID 163389976) is ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)c3ccn4c(-c5ccc(Cl)cc5)nc(CC(C)C)c4c3)C(C)(C)C2)nc1.

What is the InChIKey of ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is NMNHXWWFMKTVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O3/c1-6-41-31(40)24-9-12-28(34-19-24)36-15-16-38(32(4,5)20-36)30(39)23-13-14-37-27(18-23)26(17-21(2)3)35-29(37)22-7-10-25(33)11-8-22/h7-14,18-19,21H,6,15-17,20H2,1-5H3.

What are the key properties of ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate?

ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 574.13 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[3-(4-chlorophenyl)-1-(2-methylpropyl)imidazo[1,5-a]pyridine-7-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 163389976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).