cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C20H30N6O — CID 97191268

About cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 97191268) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
• PubChem CID: 97191268
• Molecular Formula: C20H30N6O
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.25
• IUPAC Name: cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
• SMILES: Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(C(=O)C2CCCCCC2)C1
• InChI: InChI=1S/C20H30N6O/c1-24-18(14-25-12-10-21-15-25)22-23-19(24)17-9-6-11-26(13-17)20(27)16-7-4-2-3-5-8-16/h10,12,15-17H,2-9,11,13-14H2,1H3/t17-/m0/s1
• InChIKey: ISEBYHKMGXSZDN-KRWDZBQOSA-N
• XLogP: 2.74
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?

The IUPAC name of cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 97191268) is cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

What is the SMILES notation for cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?

The canonical SMILES for cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(C(=O)C2CCCCCC2)C1.

What is the InChIKey of cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?

The InChIKey is ISEBYHKMGXSZDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N6O/c1-24-18(14-25-12-10-21-15-25)22-23-19(24)17-9-6-11-26(13-17)20(27)16-7-4-2-3-5-8-16/h10,12,15-17H,2-9,11,13-14H2,1H3/t17-/m0/s1.

What are the key properties of cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?

cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 370.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 97191268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).