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

C30H31FN4O3 — CID 155923857

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cccc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2ccc(C)nc2)c1F
InChIInChI=1S/C30H31FN4O3/c1-19-9-11-22(18-33-19)30(36,13-14-35(2)3)27(23-7-6-8-26(37-4)28(23)31)24-16-21-15-20(17-32)10-12-25(21)34-29(24)38-5/h6-12,15-16,18,27,36H,13-14H2,1-5H3/t27-,30-/m1/s1
InChIKeyUZHFKWSNPJGFSR-POURPWNDSA-N
MW514.60 g/mol
LogP4.94
Rot. Bonds9

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

3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155923857) 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-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID155923857
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cccc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2ccc(C)nc2)c1F
InChIInChI=1S/C30H31FN4O3/c1-19-9-11-22(18-33-19)30(36,13-14-35(2)3)27(23-7-6-8-26(37-4)28(23)31)24-16-21-15-20(17-32)10-12-25(21)34-29(24)38-5/h6-12,15-16,18,27,36H,13-14H2,1-5H3/t27-,30-/m1/s1
InChIKeyUZHFKWSNPJGFSR-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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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-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-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (CID 155923857) is 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-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-(6-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-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is COc1cccc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2ccc(C)nc2)c1F.
What is the InChIKey of 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is UZHFKWSNPJGFSR-POURPWNDSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-19-9-11-22(18-33-19)30(36,13-14-35(2)3)27(23-7-6-8-26(37-4)28(23)31)24-16-21-15-20(17-32)10-12-25(21)34-29(24)38-5/h6-12,15-16,18,27,36H,13-14H2,1-5H3/t27-,30-/m1/s1.
What are the key properties of 3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-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-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155923857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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