6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine

C28H32ClN7 — CID 162648583

IUPAC6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCCCC4)nn3)c2c1
InChIInChI=1S/C28H32ClN7/c29-23-7-9-27-26(18-23)28(19-24(32-27)8-6-22-10-13-30-14-11-22)31-12-2-5-17-36-21-25(33-34-36)20-35-15-3-1-4-16-35/h6-11,13-14,18-19,21H,1-5,12,15-17,20H2,(H,31,32)/b8-6+
InChIKeyXINQVJJSFGYRCV-SOFGYWHQSA-N
MW502.07 g/mol
LogP5.92
Rot. Bonds10

About 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine

6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (PubChem CID 162648583) has the molecular formula C28H32ClN7 and a molecular weight of 502.07 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
PubChem CID162648583
Molecular FormulaC28H32ClN7
Molecular Weight502.07 g/mol
Exact Mass501.24
IUPAC Name6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCCCC4)nn3)c2c1
InChIInChI=1S/C28H32ClN7/c29-23-7-9-27-26(18-23)28(19-24(32-27)8-6-22-10-13-30-14-11-22)31-12-2-5-17-36-21-25(33-34-36)20-35-15-3-1-4-16-35/h6-11,13-14,18-19,21H,1-5,12,15-17,20H2,(H,31,32)/b8-6+
InChIKeyXINQVJJSFGYRCV-SOFGYWHQSA-N
XLogP5.92
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.07
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine 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 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (CID 162648583) is 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCCCC4)nn3)c2c1.
What is the InChIKey of 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The InChIKey is XINQVJJSFGYRCV-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H32ClN7/c29-23-7-9-27-26(18-23)28(19-24(32-27)8-6-22-10-13-30-14-11-22)31-12-2-5-17-36-21-25(33-34-36)20-35-15-3-1-4-16-35/h6-11,13-14,18-19,21H,1-5,12,15-17,20H2,(H,31,32)/b8-6+.
What are the key properties of 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine has a molecular weight of 502.07 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is sourced from PubChem (CID 162648583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).