2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C32H39ClN4O3 — CID 110079731

About 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 110079731) has the molecular formula C32H39ClN4O3 and a molecular weight of 563.14 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• PubChem CID: 110079731
• Molecular Formula: C32H39ClN4O3
• Molecular Weight: 563.14 g/mol
• Exact Mass: 562.27
• IUPAC Name: 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• SMILES: CC(C)Cc1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCc4ccccc4C3)CC2)n(C)n1
• InChI: InChI=1S/C32H39ClN4O3/c1-23(2)17-27-19-29(35(3)34-27)31(39)36-15-12-32(13-16-36,22-40-28-10-6-9-26(33)18-28)20-30(38)37-14-11-24-7-4-5-8-25(24)21-37/h4-10,18-19,23H,11-17,20-22H2,1-3H3
• InChIKey: BNMPIXKPGACCFX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.14
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 110079731) is 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

What is the SMILES notation for 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The canonical SMILES for 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(C)Cc1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCc4ccccc4C3)CC2)n(C)n1.

What is the InChIKey of 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The InChIKey is BNMPIXKPGACCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O3/c1-23(2)17-27-19-29(35(3)34-27)31(39)36-15-12-32(13-16-36,22-40-28-10-6-9-26(33)18-28)20-30(38)37-14-11-24-7-4-5-8-25(24)21-37/h4-10,18-19,23H,11-17,20-22H2,1-3H3.

What are the key properties of 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 563.14 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 110079731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).