4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile

C23H26ClN5O2 — CID 46842171

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(NCCN(C)C)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-29(2)7-6-26-20-10-16(11-25)8-18-22(17(14-30)13-28-23(18)20)27-12-15-4-5-21(31-3)19(24)9-15/h4-5,8-10,13,26,30H,6-7,12,14H2,1-3H3,(H,27,28)
InChIKeyOSFXKBDOLXBQRH-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.85
Rot. Bonds9

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile (PubChem CID 46842171) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile
PubChem CID46842171
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(NCCN(C)C)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-29(2)7-6-26-20-10-16(11-25)8-18-22(17(14-30)13-28-23(18)20)27-12-15-4-5-21(31-3)19(24)9-15/h4-5,8-10,13,26,30H,6-7,12,14H2,1-3H3,(H,27,28)
InChIKeyOSFXKBDOLXBQRH-UHFFFAOYSA-N
XLogP3.85
TPSA93.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile (CID 46842171) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile is COc1ccc(CNc2c(CO)cnc3c(NCCN(C)C)cc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile?
The InChIKey is OSFXKBDOLXBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-29(2)7-6-26-20-10-16(11-25)8-18-22(17(14-30)13-28-23(18)20)27-12-15-4-5-21(31-3)19(24)9-15/h4-5,8-10,13,26,30H,6-7,12,14H2,1-3H3,(H,27,28).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile has a molecular weight of 439.95 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-[2-(dimethylamino)ethylamino]-3-(hydroxymethyl)quinoline-6-carbonitrile is sourced from PubChem (CID 46842171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).