4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile

C21H21ClN4O2 — CID 46842169

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(N(C)C)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-26(2)18-8-14(9-23)6-16-20(15(12-27)11-25-21(16)18)24-10-13-4-5-19(28-3)17(22)7-13/h4-8,11,27H,10,12H2,1-3H3,(H,24,25)
InChIKeyYMTICTKFJDXTTA-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.94
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile (PubChem CID 46842169) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile
PubChem CID46842169
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(N(C)C)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-26(2)18-8-14(9-23)6-16-20(15(12-27)11-25-21(16)18)24-10-13-4-5-19(28-3)17(22)7-13/h4-8,11,27H,10,12H2,1-3H3,(H,24,25)
InChIKeyYMTICTKFJDXTTA-UHFFFAOYSA-N
XLogP3.94
TPSA81.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile (CID 46842169) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile is COc1ccc(CNc2c(CO)cnc3c(N(C)C)cc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile?
The InChIKey is YMTICTKFJDXTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-26(2)18-8-14(9-23)6-16-20(15(12-27)11-25-21(16)18)24-10-13-4-5-19(28-3)17(22)7-13/h4-8,11,27H,10,12H2,1-3H3,(H,24,25).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile has a molecular weight of 396.88 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(dimethylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile is sourced from PubChem (CID 46842169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).