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

C30H31FN4O4 — CID 155539776

IUPAC3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1ccnc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)c1
InChIInChI=1S/C30H31FN4O4/c1-35(2)14-12-30(36,26-17-21(37-3)11-13-33-26)27(22-7-6-8-25(38-4)28(22)31)23-16-20-15-19(18-32)9-10-24(20)34-29(23)39-5/h6-11,13,15-17,27,36H,12,14H2,1-5H3
InChIKeyAIOCZFYMGILEAH-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.64
Rot. Bonds10

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

3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155539776) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID155539776
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Name3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1ccnc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)c1
InChIInChI=1S/C30H31FN4O4/c1-35(2)14-12-30(36,26-17-21(37-3)11-13-33-26)27(22-7-6-8-25(38-4)28(22)31)23-16-20-15-19(18-32)9-10-24(20)34-29(23)39-5/h6-11,13,15-17,27,36H,12,14H2,1-5H3
InChIKeyAIOCZFYMGILEAH-UHFFFAOYSA-N
XLogP4.64
TPSA100.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (CID 155539776) is 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is COc1ccnc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)c1.
What is the InChIKey of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is AIOCZFYMGILEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-35(2)14-12-30(36,26-17-21(37-3)11-13-33-26)27(22-7-6-8-25(38-4)28(22)31)23-16-20-15-19(18-32)9-10-24(20)34-29(23)39-5/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-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 530.60 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(4-methoxy-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155539776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).