[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone

C24H32N6O — CID 92566665

About [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone

[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone (PubChem CID 92566665) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone
• PubChem CID: 92566665
• Molecular Formula: C24H32N6O
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.26
• IUPAC Name: [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone
• SMILES: Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCCN(C(=O)[C@H]3CC=CCC3)C2)n1
• InChI: InChI=1S/C24H32N6O/c1-28-17-20(21-11-12-25-24(26-21)29-13-5-6-14-29)22(27-28)19-10-7-15-30(16-19)23(31)18-8-3-2-4-9-18/h2-3,11-12,17-19H,4-10,13-16H2,1H3/t18-,19-/m0/s1
• InChIKey: NOCHUDTUHDXMBJ-OALUTQOASA-N
• XLogP: 3.54
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone?

The IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone (CID 92566665) is [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone is Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCCN(C(=O)[C@H]3CC=CCC3)C2)n1.

What is the InChIKey of [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone?

The InChIKey is NOCHUDTUHDXMBJ-OALUTQOASA-N. The full InChI is InChI=1S/C24H32N6O/c1-28-17-20(21-11-12-25-24(26-21)29-13-5-6-14-29)22(27-28)19-10-7-15-30(16-19)23(31)18-8-3-2-4-9-18/h2-3,11-12,17-19H,4-10,13-16H2,1H3/t18-,19-/m0/s1.

What are the key properties of [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone?

[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 420.56 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-cyclohex-3-en-1-yl]-[(3S)-3-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92566665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).