[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C17H26N4O — CID 95736438

About [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95736438) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
• PubChem CID: 95736438
• Molecular Formula: C17H26N4O
• Molecular Weight: 302.42 g/mol
• Exact Mass: 302.21
• IUPAC Name: [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
• SMILES: CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@H](n3cncn3)C2)C1(C)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)8-14-15(17(14,3)4)16(22)20-7-5-6-13(9-20)21-11-18-10-19-21/h8,10-11,13-15H,5-7,9H2,1-4H3/t13-,14+,15-/m0/s1
• InChIKey: ANXVCLJQGLJTOY-ZNMIVQPWSA-N
• XLogP: 2.68
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.42
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?

The IUPAC name of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 95736438) is [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?

The canonical SMILES for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@H](n3cncn3)C2)C1(C)C.

What is the InChIKey of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?

The InChIKey is ANXVCLJQGLJTOY-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H26N4O/c1-12(2)8-14-15(17(14,3)4)16(22)20-7-5-6-13(9-20)21-11-18-10-19-21/h8,10-11,13-15H,5-7,9H2,1-4H3/t13-,14+,15-/m0/s1.

What are the key properties of [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?

[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 302.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95736438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).