3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

C31H33FN4O3 — CID 155543679

IUPAC3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2cc(C)nc(C)c2)c1F
InChIInChI=1S/C31H33FN4O3/c1-19-14-23(15-20(2)34-19)31(37,12-13-36(3)4)28(24-8-7-9-27(38-5)29(24)32)25-17-22-16-21(18-33)10-11-26(22)35-30(25)39-6/h7-11,14-17,28,37H,12-13H2,1-6H3
InChIKeyYXFLNICUDBGLQF-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.25
Rot. Bonds9

About 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155543679) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID155543679
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2cc(C)nc(C)c2)c1F
InChIInChI=1S/C31H33FN4O3/c1-19-14-23(15-20(2)34-19)31(37,12-13-36(3)4)28(24-8-7-9-27(38-5)29(24)32)25-17-22-16-21(18-33)10-11-26(22)35-30(25)39-6/h7-11,14-17,28,37H,12-13H2,1-6H3
InChIKeyYXFLNICUDBGLQF-UHFFFAOYSA-N
XLogP5.25
TPSA91.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155543679) is 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is COc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2cc(C)nc(C)c2)c1F.
What is the InChIKey of 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is YXFLNICUDBGLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-19-14-23(15-20(2)34-19)31(37,12-13-36(3)4)28(24-8-7-9-27(38-5)29(24)32)25-17-22-16-21(18-33)10-11-26(22)35-30(25)39-6/h7-11,14-17,28,37H,12-13H2,1-6H3.
What are the key properties of 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 528.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-2-(2,6-dimethyl-4-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155543679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).