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

C22H21ClN4O2 — CID 46842322

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(NC4CC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C22H21ClN4O2/c1-29-20-5-2-13(7-18(20)23)10-25-21-15(12-28)11-26-22-17(21)6-14(9-24)8-19(22)27-16-3-4-16/h2,5-8,11,16,27-28H,3-4,10,12H2,1H3,(H,25,26)
InChIKeyGHJDCBLOJCESHI-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.45
Rot. Bonds7

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile (PubChem CID 46842322) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile
PubChem CID46842322
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(NC4CC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C22H21ClN4O2/c1-29-20-5-2-13(7-18(20)23)10-25-21-15(12-28)11-26-22-17(21)6-14(9-24)8-19(22)27-16-3-4-16/h2,5-8,11,16,27-28H,3-4,10,12H2,1H3,(H,25,26)
InChIKeyGHJDCBLOJCESHI-UHFFFAOYSA-N
XLogP4.45
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile (CID 46842322) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile is COc1ccc(CNc2c(CO)cnc3c(NC4CC4)cc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile?
The InChIKey is GHJDCBLOJCESHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-29-20-5-2-13(7-18(20)23)10-25-21-15(12-28)11-26-22-17(21)6-14(9-24)8-19(22)27-16-3-4-16/h2,5-8,11,16,27-28H,3-4,10,12H2,1H3,(H,25,26).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile has a molecular weight of 408.89 g/mol, XLogP of 4.45, 7 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]-8-(cyclopropylamino)-3-(hydroxymethyl)quinoline-6-carbonitrile is sourced from PubChem (CID 46842322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).