3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile

C26H30N6 — CID 3229173

IUPAC3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C(c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H30N6/c27-19-22-9-6-10-23(18-22)25(26-28-29-30-32(26)24-11-4-5-12-24)31-15-13-21(14-16-31)17-20-7-2-1-3-8-20/h1-3,6-10,18,21,24-25H,4-5,11-17H2
InChIKeyBBXLVVXSPQHWIP-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.70
Rot. Bonds6

About 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile

3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile (PubChem CID 3229173) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile
PubChem CID3229173
Molecular FormulaC26H30N6
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C(c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C26H30N6/c27-19-22-9-6-10-23(18-22)25(26-28-29-30-32(26)24-11-4-5-12-24)31-15-13-21(14-16-31)17-20-7-2-1-3-8-20/h1-3,6-10,18,21,24-25H,4-5,11-17H2
InChIKeyBBXLVVXSPQHWIP-UHFFFAOYSA-N
XLogP4.70
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile 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 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile (CID 3229173) is 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile is N#Cc1cccc(C(c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile?
The InChIKey is BBXLVVXSPQHWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6/c27-19-22-9-6-10-23(18-22)25(26-28-29-30-32(26)24-11-4-5-12-24)31-15-13-21(14-16-31)17-20-7-2-1-3-8-20/h1-3,6-10,18,21,24-25H,4-5,11-17H2.
What are the key properties of 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile?
3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile has a molecular weight of 426.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 3229173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).