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

C30H31FN4O3 — CID 155560608

IUPAC3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2ccnc(C)c2)c1F
InChIInChI=1S/C30H31FN4O3/c1-19-15-22(11-13-33-19)30(36,12-14-35(2)3)27(23-7-6-8-26(37-4)28(23)31)24-17-21-16-20(18-32)9-10-25(21)34-29(24)38-5/h6-11,13,15-17,27,36H,12,14H2,1-5H3
InChIKeySEBSLUAMMZTSIB-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.94
Rot. Bonds9

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

3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155560608) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID155560608
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2ccnc(C)c2)c1F
InChIInChI=1S/C30H31FN4O3/c1-19-15-22(11-13-33-19)30(36,12-14-35(2)3)27(23-7-6-8-26(37-4)28(23)31)24-17-21-16-20(18-32)9-10-25(21)34-29(24)38-5/h6-11,13,15-17,27,36H,12,14H2,1-5H3
InChIKeySEBSLUAMMZTSIB-UHFFFAOYSA-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-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (CID 155560608) is 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is COc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2ccnc(C)c2)c1F.
What is the InChIKey of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is SEBSLUAMMZTSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-19-15-22(11-13-33-19)30(36,12-14-35(2)3)27(23-7-6-8-26(37-4)28(23)31)24-17-21-16-20(18-32)9-10-25(21)34-29(24)38-5/h6-11,13,15-17,27,36H,12,14H2,1-5H3.
What are the key properties of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-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-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155560608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).