4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide

C24H25ClN4O3 — CID 22601531

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
SMILESCCCC(CO)NC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C24H25ClN4O3/c1-3-4-17(14-30)29-24(31)19-13-27-21-7-5-15(11-26)9-18(21)23(19)28-12-16-6-8-22(32-2)20(25)10-16/h5-10,13,17,30H,3-4,12,14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyMZXWWQVPCZMXIO-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.27
Rot. Bonds9

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide (PubChem CID 22601531) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
PubChem CID22601531
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
SMILESCCCC(CO)NC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C24H25ClN4O3/c1-3-4-17(14-30)29-24(31)19-13-27-21-7-5-15(11-26)9-18(21)23(19)28-12-16-6-8-22(32-2)20(25)10-16/h5-10,13,17,30H,3-4,12,14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyMZXWWQVPCZMXIO-UHFFFAOYSA-N
XLogP4.27
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide with MolForge

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Related Compounds

N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
CID 22601604
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-[2-(2-hydroxyethoxy)ethyl]quinoline-3-carboxamide
CID 22601552
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile
CID 21082114
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
CID 22601561
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile
CID 70009916
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
CID 22601654
ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
CID 89360155
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide
CID 90910028

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide (CID 22601531) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide is CCCC(CO)NC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide?
The InChIKey is MZXWWQVPCZMXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-3-4-17(14-30)29-24(31)19-13-27-21-7-5-15(11-26)9-18(21)23(19)28-12-16-6-8-22(32-2)20(25)10-16/h5-10,13,17,30H,3-4,12,14H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide is sourced from PubChem (CID 22601531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).