8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile

C23H22Cl2N4O2 — CID 70009015

IUPAC8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CN3CCOCC3)cnc3c(Cl)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H22Cl2N4O2/c1-30-21-3-2-15(9-19(21)24)12-27-22-17(14-29-4-6-31-7-5-29)13-28-23-18(22)8-16(11-26)10-20(23)25/h2-3,8-10,13H,4-7,12,14H2,1H3,(H,27,28)
InChIKeyOBGBAEKDYUPJSR-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.87
Rot. Bonds6

About 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile

8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile (PubChem CID 70009015) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
PubChem CID70009015
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CN3CCOCC3)cnc3c(Cl)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H22Cl2N4O2/c1-30-21-3-2-15(9-19(21)24)12-27-22-17(14-29-4-6-31-7-5-29)13-28-23-18(22)8-16(11-26)10-20(23)25/h2-3,8-10,13H,4-7,12,14H2,1H3,(H,27,28)
InChIKeyOBGBAEKDYUPJSR-UHFFFAOYSA-N
XLogP4.87
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 171346719
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(2-fluoroethoxymethyl)quinoline-6-carbonitrile
CID 177379141
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile
CID 10140799
ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate
CID 46841873
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-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
CID 22601654
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
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile
CID 11798261

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile?
The IUPAC name of 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile (CID 70009015) is 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile.
What is the SMILES notation for 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile?
The canonical SMILES for 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile is COc1ccc(CNc2c(CN3CCOCC3)cnc3c(Cl)cc(C#N)cc23)cc1Cl.
What is the InChIKey of 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile?
The InChIKey is OBGBAEKDYUPJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-30-21-3-2-15(9-19(21)24)12-27-22-17(14-29-4-6-31-7-5-29)13-28-23-18(22)8-16(11-26)10-20(23)25/h2-3,8-10,13H,4-7,12,14H2,1H3,(H,27,28).
What are the key properties of 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile?
8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile has a molecular weight of 457.36 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile is sourced from PubChem (CID 70009015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).