4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile

C35H34ClN5O2 — CID 23438031

IUPAC4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESCc1cc(-c2cccc(CNCCO)c2)cc(Cl)c1Nc1c(C#N)cnc2cc(-c3cccc(CNCCO)c3)ccc12
InChIInChI=1S/C35H34ClN5O2/c1-23-14-29(27-7-3-5-25(16-27)21-39-11-13-43)17-32(36)34(23)41-35-30(19-37)22-40-33-18-28(8-9-31(33)35)26-6-2-4-24(15-26)20-38-10-12-42/h2-9,14-18,22,38-39,42-43H,10-13,20-21H2,1H3,(H,40,41)
InChIKeyICNJQZDWGWTTRI-UHFFFAOYSA-N
MW592.14 g/mol
LogP6.31
Rot. Bonds12

About 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile

4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile (PubChem CID 23438031) has the molecular formula C35H34ClN5O2 and a molecular weight of 592.14 g/mol. Its IUPAC name is 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
PubChem CID23438031
Molecular FormulaC35H34ClN5O2
Molecular Weight592.14 g/mol
Exact Mass591.24
IUPAC Name4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESCc1cc(-c2cccc(CNCCO)c2)cc(Cl)c1Nc1c(C#N)cnc2cc(-c3cccc(CNCCO)c3)ccc12
InChIInChI=1S/C35H34ClN5O2/c1-23-14-29(27-7-3-5-25(16-27)21-39-11-13-43)17-32(36)34(23)41-35-30(19-37)22-40-33-18-28(8-9-31(33)35)26-6-2-4-24(15-26)20-38-10-12-42/h2-9,14-18,22,38-39,42-43H,10-13,20-21H2,1H3,(H,40,41)
InChIKeyICNJQZDWGWTTRI-UHFFFAOYSA-N
XLogP6.31
TPSA113.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438245
4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 10202846
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438192
4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile
CID 23438327
4-(2,4-dichloro-5-methoxyanilino)-7-phenylquinoline-3-carbonitrile
CID 141040646
4-(4-bromo-2-chloro-6-methylanilino)-7-[5-(morpholin-4-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438217
7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
CID 23438309
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438112
4-(4-bromo-2-chloro-6-methylanilino)-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
CID 23438306
4-(2,4-dichloro-5-methoxyanilino)-7-(furan-2-yl)quinoline-3-carbonitrile
CID 68913966
4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 23437874
7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile
CID 23438280

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile (CID 23438031) is 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile is Cc1cc(-c2cccc(CNCCO)c2)cc(Cl)c1Nc1c(C#N)cnc2cc(-c3cccc(CNCCO)c3)ccc12.
What is the InChIKey of 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The InChIKey is ICNJQZDWGWTTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O2/c1-23-14-29(27-7-3-5-25(16-27)21-39-11-13-43)17-32(36)34(23)41-35-30(19-37)22-40-33-18-28(8-9-31(33)35)26-6-2-4-24(15-26)20-38-10-12-42/h2-9,14-18,22,38-39,42-43H,10-13,20-21H2,1H3,(H,40,41).
What are the key properties of 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile?
4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile has a molecular weight of 592.14 g/mol, XLogP of 6.31, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).