3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile

C30H31FN4O3 — CID 155925113

IUPAC3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cccc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cncc(C)c2)c1F
InChIInChI=1S/C30H31FN4O3/c1-19-13-22(18-33-17-19)30(36,11-12-35(2)3)27(23-7-6-8-26(37-4)28(23)31)24-15-21-14-20(16-32)9-10-25(21)34-29(24)38-5/h6-10,13-15,17-18,27,36H,11-12H2,1-5H3/t27-,30-/m1/s1
InChIKeyBSWCVJOJVIEFEZ-POURPWNDSA-N
MW514.60 g/mol
LogP4.94
Rot. Bonds9

About 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile

3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155925113) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID155925113
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cccc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cncc(C)c2)c1F
InChIInChI=1S/C30H31FN4O3/c1-19-13-22(18-33-17-19)30(36,11-12-35(2)3)27(23-7-6-8-26(37-4)28(23)31)24-15-21-14-20(16-32)9-10-25(21)34-29(24)38-5/h6-10,13-15,17-18,27,36H,11-12H2,1-5H3/t27-,30-/m1/s1
InChIKeyBSWCVJOJVIEFEZ-POURPWNDSA-N
XLogP4.94
TPSA91.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)-2-methylbutan-2-ol
CID 46933992
3-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865643
3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 9823816
{5-Ethenyl-1-azabicyclo[2.2.2]octan-3-YL}(6-methoxyquinolin-4-YL)methanol
CID 3499717
8-(3-(2-(3-Methylcyclopenta-1,3-dienyl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 44405507
4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol
CID 44534461
3-(4-((8-(3-(Trifluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865603
3-(4-((8-(3-Fluorophenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865604
3-(4-((8-(3-Ethoxyphenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865605
3-(4-((8-(3-Methoxyphenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49866272
(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70689867
(R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 70694019

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (CID 155925113) is 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is COc1cccc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cncc(C)c2)c1F.
What is the InChIKey of 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is BSWCVJOJVIEFEZ-POURPWNDSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-19-13-22(18-33-17-19)30(36,11-12-35(2)3)27(23-7-6-8-26(37-4)28(23)31)24-15-21-14-20(16-32)9-10-25(21)34-29(24)38-5/h6-10,13-15,17-18,27,36H,11-12H2,1-5H3/t27-,30-/m1/s1.
What are the key properties of 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 514.60 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155925113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).