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

C26H25ClN8 — CID 162658362

IUPAC6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1
InChIInChI=1S/C26H25ClN8/c27-21-5-7-25-24(16-21)26(17-22(31-25)6-4-20-8-12-28-13-9-20)29-10-1-2-14-35-19-23(32-33-35)18-34-15-3-11-30-34/h3-9,11-13,15-17,19H,1-2,10,14,18H2,(H,29,31)/b6-4+
InChIKeyCFZAFKKHEAZBEK-GQCTYLIASA-N
MW485.00 g/mol
LogP5.18
Rot. Bonds10

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

6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (PubChem CID 162658362) has the molecular formula C26H25ClN8 and a molecular weight of 485.00 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
PubChem CID162658362
Molecular FormulaC26H25ClN8
Molecular Weight485.00 g/mol
Exact Mass484.19
IUPAC Name6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1
InChIInChI=1S/C26H25ClN8/c27-21-5-7-25-24(16-21)26(17-22(31-25)6-4-20-8-12-28-13-9-20)29-10-1-2-14-35-19-23(32-33-35)18-34-15-3-11-30-34/h3-9,11-13,15-17,19H,1-2,10,14,18H2,(H,29,31)/b6-4+
InChIKeyCFZAFKKHEAZBEK-GQCTYLIASA-N
XLogP5.18
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (CID 162658362) is 6-chloro-N-[4-[4-(pyrazol-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-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1.
What is the InChIKey of 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The InChIKey is CFZAFKKHEAZBEK-GQCTYLIASA-N. The full InChI is InChI=1S/C26H25ClN8/c27-21-5-7-25-24(16-21)26(17-22(31-25)6-4-20-8-12-28-13-9-20)29-10-1-2-14-35-19-23(32-33-35)18-34-15-3-11-30-34/h3-9,11-13,15-17,19H,1-2,10,14,18H2,(H,29,31)/b6-4+.
What are the key properties of 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine has a molecular weight of 485.00 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is sourced from PubChem (CID 162658362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).