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

C27H30ClN7O — CID 162672058

IUPAC6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCOCC4)nn3)c2c1
InChIInChI=1S/C27H30ClN7O/c28-22-4-6-26-25(17-22)27(18-23(31-26)5-3-21-7-10-29-11-8-21)30-9-1-2-12-35-20-24(32-33-35)19-34-13-15-36-16-14-34/h3-8,10-11,17-18,20H,1-2,9,12-16,19H2,(H,30,31)/b5-3+
InChIKeySNOHJHKGAUNMLK-HWKANZROSA-N
MW504.04 g/mol
LogP4.77
Rot. Bonds10

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

6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (PubChem CID 162672058) has the molecular formula C27H30ClN7O and a molecular weight of 504.04 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
PubChem CID162672058
Molecular FormulaC27H30ClN7O
Molecular Weight504.04 g/mol
Exact Mass503.22
IUPAC Name6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCOCC4)nn3)c2c1
InChIInChI=1S/C27H30ClN7O/c28-22-4-6-26-25(17-22)27(18-23(31-26)5-3-21-7-10-29-11-8-21)30-9-1-2-12-35-20-24(32-33-35)19-34-13-15-36-16-14-34/h3-8,10-11,17-18,20H,1-2,9,12-16,19H2,(H,30,31)/b5-3+
InChIKeySNOHJHKGAUNMLK-HWKANZROSA-N
XLogP4.77
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.04
LogP ≤ 54.77
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-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (CID 162672058) is 6-chloro-N-[4-[4-(morpholin-4-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-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCOCC4)nn3)c2c1.
What is the InChIKey of 6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The InChIKey is SNOHJHKGAUNMLK-HWKANZROSA-N. The full InChI is InChI=1S/C27H30ClN7O/c28-22-4-6-26-25(17-22)27(18-23(31-26)5-3-21-7-10-29-11-8-21)30-9-1-2-12-35-20-24(32-33-35)19-34-13-15-36-16-14-34/h3-8,10-11,17-18,20H,1-2,9,12-16,19H2,(H,30,31)/b5-3+.
What are the key properties of 6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
6-chloro-N-[4-[4-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine has a molecular weight of 504.04 g/mol, XLogP of 4.77, 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-(morpholin-4-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is sourced from PubChem (CID 162672058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).