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

C26H28ClN7 — CID 162643131

IUPAC6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCn3cc(CN4CCCCC4)nn3)c2c1
InChIInChI=1S/C26H28ClN7/c27-21-5-7-25-24(16-21)26(17-22(30-25)6-4-20-8-10-28-11-9-20)29-12-15-34-19-23(31-32-34)18-33-13-2-1-3-14-33/h4-11,16-17,19H,1-3,12-15,18H2,(H,29,30)/b6-4+
InChIKeyOUPSMVNCYWIRMD-GQCTYLIASA-N
MW474.01 g/mol
LogP5.14
Rot. Bonds8

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

6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (PubChem CID 162643131) has the molecular formula C26H28ClN7 and a molecular weight of 474.01 g/mol. Its IUPAC name is 6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
PubChem CID162643131
Molecular FormulaC26H28ClN7
Molecular Weight474.01 g/mol
Exact Mass473.21
IUPAC Name6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCn3cc(CN4CCCCC4)nn3)c2c1
InChIInChI=1S/C26H28ClN7/c27-21-5-7-25-24(16-21)26(17-22(30-25)6-4-20-8-10-28-11-9-20)29-12-15-34-19-23(31-32-34)18-33-13-2-1-3-14-33/h4-11,16-17,19H,1-3,12-15,18H2,(H,29,30)/b6-4+
InChIKeyOUPSMVNCYWIRMD-GQCTYLIASA-N
XLogP5.14
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (CID 162643131) is 6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCn3cc(CN4CCCCC4)nn3)c2c1.
What is the InChIKey of 6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The InChIKey is OUPSMVNCYWIRMD-GQCTYLIASA-N. The full InChI is InChI=1S/C26H28ClN7/c27-21-5-7-25-24(16-21)26(17-22(30-25)6-4-20-8-10-28-11-9-20)29-12-15-34-19-23(31-32-34)18-33-13-2-1-3-14-33/h4-11,16-17,19H,1-3,12-15,18H2,(H,29,30)/b6-4+.
What are the key properties of 6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine has a molecular weight of 474.01 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[4-(piperidin-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is sourced from PubChem (CID 162643131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).