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

C30H32N4O3 — CID 155564129

IUPAC3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1nc2ccc(C#N)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1OC
InChIInChI=1S/C30H32N4O3/c1-20-8-6-9-22(16-20)27(24-18-23-17-21(19-31)11-12-26(23)33-28(24)36-4)30(35,13-15-34(2)3)25-10-7-14-32-29(25)37-5/h6-12,14,16-18,27,35H,13,15H2,1-5H3
InChIKeyFHJFOPAQVGZAKG-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.80
Rot. Bonds9

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

3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155564129) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID155564129
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1nc2ccc(C#N)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1OC
InChIInChI=1S/C30H32N4O3/c1-20-8-6-9-22(16-20)27(24-18-23-17-21(19-31)11-12-26(23)33-28(24)36-4)30(35,13-15-34(2)3)25-10-7-14-32-29(25)37-5/h6-12,14,16-18,27,35H,13,15H2,1-5H3
InChIKeyFHJFOPAQVGZAKG-UHFFFAOYSA-N
XLogP4.80
TPSA91.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile (CID 155564129) is 3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile is COc1nc2ccc(C#N)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1OC.
What is the InChIKey of 3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is FHJFOPAQVGZAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-20-8-6-9-22(16-20)27(24-18-23-17-21(19-31)11-12-26(23)33-28(24)36-4)30(35,13-15-34(2)3)25-10-7-14-32-29(25)37-5/h6-12,14,16-18,27,35H,13,15H2,1-5H3.
What are the key properties of 3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile?
3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 496.61 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-2-hydroxy-2-(2-methoxy-3-pyridinyl)-1-(3-methylphenyl)butyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155564129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).