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

C33H37FN4O3 — CID 155568665

IUPAC3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
SMILESCCc1cc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(CC)n1
InChIInChI=1S/C33H37FN4O3/c1-7-24-18-23(19-25(8-2)36-24)33(39,14-15-38(3)4)30(26-10-9-11-29(40-5)31(26)34)27-17-22-16-21(20-35)12-13-28(22)37-32(27)41-6/h9-13,16-19,30,39H,7-8,14-15H2,1-6H3
InChIKeyUJEMOGRGXLFKSS-UHFFFAOYSA-N
MW556.68 g/mol
LogP5.75
Rot. Bonds11

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

3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155568665) has the molecular formula C33H37FN4O3 and a molecular weight of 556.68 g/mol. Its IUPAC name is 3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID155568665
Molecular FormulaC33H37FN4O3
Molecular Weight556.68 g/mol
Exact Mass556.28
IUPAC Name3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
SMILESCCc1cc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(CC)n1
InChIInChI=1S/C33H37FN4O3/c1-7-24-18-23(19-25(8-2)36-24)33(39,14-15-38(3)4)30(26-10-9-11-29(40-5)31(26)34)27-17-22-16-21(20-35)12-13-28(22)37-32(27)41-6/h9-13,16-19,30,39H,7-8,14-15H2,1-6H3
InChIKeyUJEMOGRGXLFKSS-UHFFFAOYSA-N
XLogP5.75
TPSA91.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155568665) is 3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is CCc1cc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(CC)n1.
What is the InChIKey of 3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is UJEMOGRGXLFKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O3/c1-7-24-18-23(19-25(8-2)36-24)33(39,14-15-38(3)4)30(26-10-9-11-29(40-5)31(26)34)27-17-22-16-21(20-35)12-13-28(22)37-32(27)41-6/h9-13,16-19,30,39H,7-8,14-15H2,1-6H3.
What are the key properties of 3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 556.68 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155568665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).