2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H26N4O3 — CID 4061915

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C25H26N4O3/c1-25(2)11-18-23(19(30)12-25)22(15-7-8-20(31-3)21(10-15)32-4)17(13-26)24(27)29(18)16-6-5-9-28-14-16/h5-10,14,22H,11-12,27H2,1-4H3
InChIKeyWBTPQXGYWHGJID-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.04
Rot. Bonds4

About 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4061915) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4061915
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C25H26N4O3/c1-25(2)11-18-23(19(30)12-25)22(15-7-8-20(31-3)21(10-15)32-4)17(13-26)24(27)29(18)16-6-5-9-28-14-16/h5-10,14,22H,11-12,27H2,1-4H3
InChIKeyWBTPQXGYWHGJID-UHFFFAOYSA-N
XLogP4.04
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3426651
2-amino-6-(3,4-dimethoxyphenethyl)-7-methyl-5-oxo-4-(pyridin-4-yl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661995
2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661796
2-Amino-4-(2,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2949930
2-Amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3245864
9-(3,4-Dimethoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2891515
2-Amino-4-(4-hydroxy-3-methoxy-phenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
CID 3157948
2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-4-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666656
4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-3-pyridinyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 2938598
5-(cyclopropanecarbonyl)-9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2941241
2-Amino-4-(4-hydroxy-3-methoxy-phenyl)-5-oxo-1-pyridin-3-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carbonitrile
CID 3157946
(5R)-5-(3,4-dimethoxyphenyl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one
CID 44143757

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4061915) is 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is WBTPQXGYWHGJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-25(2)11-18-23(19(30)12-25)22(15-7-8-20(31-3)21(10-15)32-4)17(13-26)24(27)29(18)16-6-5-9-28-14-16/h5-10,14,22H,11-12,27H2,1-4H3.
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 430.51 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4061915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).