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

C22H20ClN3O2 — CID 46842025

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c1-28-20-5-2-13(8-19(20)23)10-25-21-16(12-27)11-26-22-17(15-3-4-15)6-14(9-24)7-18(21)22/h2,5-8,11,15,27H,3-4,10,12H2,1H3,(H,25,26)
InChIKeyFGBIHGKWPVSHSO-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.75
Rot. Bonds6

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile (PubChem CID 46842025) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile
PubChem CID46842025
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C22H20ClN3O2/c1-28-20-5-2-13(8-19(20)23)10-25-21-16(12-27)11-26-22-17(15-3-4-15)6-14(9-24)7-18(21)22/h2,5-8,11,15,27H,3-4,10,12H2,1H3,(H,25,26)
InChIKeyFGBIHGKWPVSHSO-UHFFFAOYSA-N
XLogP4.75
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile (CID 46842025) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile is COc1ccc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile?
The InChIKey is FGBIHGKWPVSHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-28-20-5-2-13(8-19(20)23)10-25-21-16(12-27)11-26-22-17(15-3-4-15)6-14(9-24)7-18(21)22/h2,5-8,11,15,27H,3-4,10,12H2,1H3,(H,25,26).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile has a molecular weight of 393.87 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile is sourced from PubChem (CID 46842025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).