4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile

C26H31ClN4O3 — CID 10140799

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(COCC(O)CN(C)C)cnc12
InChIInChI=1S/C26H31ClN4O3/c1-5-19-8-18(11-28)9-22-25(19)30-13-20(15-34-16-21(32)14-31(2)3)26(22)29-12-17-6-7-24(33-4)23(27)10-17/h6-10,13,21,32H,5,12,14-16H2,1-4H3,(H,29,30)
InChIKeyVBTTVZJSQZQYOM-UHFFFAOYSA-N
MW483.01 g/mol
LogP4.38
Rot. Bonds11

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile (PubChem CID 10140799) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile
PubChem CID10140799
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(COCC(O)CN(C)C)cnc12
InChIInChI=1S/C26H31ClN4O3/c1-5-19-8-18(11-28)9-22-25(19)30-13-20(15-34-16-21(32)14-31(2)3)26(22)29-12-17-6-7-24(33-4)23(27)10-17/h6-10,13,21,32H,5,12,14-16H2,1-4H3,(H,29,30)
InChIKeyVBTTVZJSQZQYOM-UHFFFAOYSA-N
XLogP4.38
TPSA90.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile with MolForge

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile
CID 70009494
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile
CID 177379141
8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
CID 70009015
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 171346719
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-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile
CID 21082114
ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate
CID 46841873
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
CID 22601654
ethyl 6-cyano-8-ethyl-4-[(3,4,5-trimethoxyphenyl)methylamino]quinoline-3-carboxylate
CID 70010272
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
CID 22601531

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile (CID 10140799) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile is CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(COCC(O)CN(C)C)cnc12.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile?
The InChIKey is VBTTVZJSQZQYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-5-19-8-18(11-28)9-22-25(19)30-13-20(15-34-16-21(32)14-31(2)3)26(22)29-12-17-6-7-24(33-4)23(27)10-17/h6-10,13,21,32H,5,12,14-16H2,1-4H3,(H,29,30).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile has a molecular weight of 483.01 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile is sourced from PubChem (CID 10140799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).