[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone

C20H31N5O — CID 124996185

About [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone

[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone (PubChem CID 124996185) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
• PubChem CID: 124996185
• Molecular Formula: C20H31N5O
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.25
• IUPAC Name: [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
• SMILES: CC1=C(C)C[C@@H](C(=O)N2CCC(c3nnc4n3CCN(C)C4)CC2)CC1
• InChI: InChI=1S/C20H31N5O/c1-14-4-5-17(12-15(14)2)20(26)24-8-6-16(7-9-24)19-22-21-18-13-23(3)10-11-25(18)19/h16-17H,4-13H2,1-3H3/t17-/m0/s1
• InChIKey: QRHOWMIIGAFJKM-KRWDZBQOSA-N
• XLogP: 2.57
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?

The IUPAC name of [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone (CID 124996185) is [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?

The canonical SMILES for [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone is CC1=C(C)C[C@@H](C(=O)N2CCC(c3nnc4n3CCN(C)C4)CC2)CC1.

What is the InChIKey of [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?

The InChIKey is QRHOWMIIGAFJKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N5O/c1-14-4-5-17(12-15(14)2)20(26)24-8-6-16(7-9-24)19-22-21-18-13-23(3)10-11-25(18)19/h16-17H,4-13H2,1-3H3/t17-/m0/s1.

What are the key properties of [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?

[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 357.50 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3,4-dimethylcyclohex-3-en-1-yl]-[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 124996185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).