1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone

C23H22ClN5O2 — CID 53358436

IUPAC1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)cc1
InChIInChI=1S/C23H22ClN5O2/c1-16(30)17-3-6-20(7-4-17)31-15-19-14-29(28-27-19)12-2-10-25-22-9-11-26-23-13-18(24)5-8-21(22)23/h3-9,11,13-14H,2,10,12,15H2,1H3,(H,25,26)
InChIKeyAGMXXZWDKRKLCN-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.76
Rot. Bonds9

About 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone

1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone (PubChem CID 53358436) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone
PubChem CID53358436
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)cc1
InChIInChI=1S/C23H22ClN5O2/c1-16(30)17-3-6-20(7-4-17)31-15-19-14-29(28-27-19)12-2-10-25-22-9-11-26-23-13-18(24)5-8-21(22)23/h3-9,11,13-14H,2,10,12,15H2,1H3,(H,25,26)
InChIKeyAGMXXZWDKRKLCN-UHFFFAOYSA-N
XLogP4.76
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone with MolForge

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Related Compounds

(E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
CID 134816412
(E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
CID 134816414
1-[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]cyclohexan-1-ol
CID 53375666
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
(3E,5E)-1-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methyl]-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 73051392
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid
CID 118735256
4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
CID 54051305
(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 66556004
N-[3-(azepan-1-yl)propyl]-7-chloroquinolin-4-amine
CID 132819923
7-chloro-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10913722
(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 71520943

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone (CID 53358436) is 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone is CC(=O)c1ccc(OCc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)cc1.
What is the InChIKey of 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone?
The InChIKey is AGMXXZWDKRKLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-16(30)17-3-6-20(7-4-17)31-15-19-14-29(28-27-19)12-2-10-25-22-9-11-26-23-13-18(24)5-8-21(22)23/h3-9,11,13-14H,2,10,12,15H2,1H3,(H,25,26).
What are the key properties of 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone?
1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone has a molecular weight of 435.92 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 53358436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).