2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone

C20H36N2O — CID 164640043

IUPAC2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone
SMILESCC1CCN(C[C@H]2CCCN(C(=O)CC3CCCC3)CC2)CC1
InChIInChI=1S/C20H36N2O/c1-17-8-12-21(13-9-17)16-19-7-4-11-22(14-10-19)20(23)15-18-5-2-3-6-18/h17-19H,2-16H2,1H3/t19-/m0/s1
InChIKeyBIMQWRYLEHYBKK-IBGZPJMESA-N
MW320.52 g/mol
LogP3.93
Rot. Bonds4

About 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone

2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone (PubChem CID 164640043) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone
PubChem CID164640043
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone
SMILESCC1CCN(C[C@H]2CCCN(C(=O)CC3CCCC3)CC2)CC1
InChIInChI=1S/C20H36N2O/c1-17-8-12-21(13-9-17)16-19-7-4-11-22(14-10-19)20(23)15-18-5-2-3-6-18/h17-19H,2-16H2,1H3/t19-/m0/s1
InChIKeyBIMQWRYLEHYBKK-IBGZPJMESA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone (CID 164640043) is 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone is CC1CCN(C[C@H]2CCCN(C(=O)CC3CCCC3)CC2)CC1.
What is the InChIKey of 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone?
The InChIKey is BIMQWRYLEHYBKK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H36N2O/c1-17-8-12-21(13-9-17)16-19-7-4-11-22(14-10-19)20(23)15-18-5-2-3-6-18/h17-19H,2-16H2,1H3/t19-/m0/s1.
What are the key properties of 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone?
2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone has a molecular weight of 320.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 164640043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).