1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

C28H38N4O3 — CID 150057730

About 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (PubChem CID 150057730) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
• PubChem CID: 150057730
• Molecular Formula: C28H38N4O3
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.29
• IUPAC Name: 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
• SMILES: Cc1cccc(C2CCN(C(=O)Cn3nc(C(=O)N4CC[C@@H](O)[C@H](C)C4)c4c3CCC4)CC2)c1C
• InChI: InChI=1S/C28H38N4O3/c1-18-6-4-7-22(20(18)3)21-10-13-30(14-11-21)26(34)17-32-24-9-5-8-23(24)27(29-32)28(35)31-15-12-25(33)19(2)16-31/h4,6-7,19,21,25,33H,5,8-17H2,1-3H3/t19-,25-/m1/s1
• InChIKey: DMQOHZFJIHHEPP-KBMIEXCESA-N
• XLogP: 3.24
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (CID 150057730) is 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is Cc1cccc(C2CCN(C(=O)Cn3nc(C(=O)N4CC[C@@H](O)[C@H](C)C4)c4c3CCC4)CC2)c1C.

What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

The InChIKey is DMQOHZFJIHHEPP-KBMIEXCESA-N. The full InChI is InChI=1S/C28H38N4O3/c1-18-6-4-7-22(20(18)3)21-10-13-30(14-11-21)26(34)17-32-24-9-5-8-23(24)27(29-32)28(35)31-15-12-25(33)19(2)16-31/h4,6-7,19,21,25,33H,5,8-17H2,1-3H3/t19-,25-/m1/s1.

What are the key properties of 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?

1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone has a molecular weight of 478.64 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dimethylphenyl)piperidin-1-yl]-2-[3-[(3R,4R)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is sourced from PubChem (CID 150057730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).