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

C27H29N3O5 — CID 3242241

IUPAC2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(OC)c(N2C(N)=C(C#N)C(c3ccc(OC)c(O)c3)C3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C27H29N3O5/c1-27(2)12-19-25(21(32)13-27)24(15-6-8-23(35-5)20(31)10-15)17(14-28)26(29)30(19)18-11-16(33-3)7-9-22(18)34-4/h6-11,24,31H,12-13,29H2,1-5H3
InChIKeyQORUHHUSWLHXCM-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.36
Rot. Bonds5

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

2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3242241) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3242241
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(OC)c(N2C(N)=C(C#N)C(c3ccc(OC)c(O)c3)C3=C2CC(C)(C)CC3=O)c1
InChIInChI=1S/C27H29N3O5/c1-27(2)12-19-25(21(32)13-27)24(15-6-8-23(35-5)20(31)10-15)17(14-28)26(29)30(19)18-11-16(33-3)7-9-22(18)34-4/h6-11,24,31H,12-13,29H2,1-5H3
InChIKeyQORUHHUSWLHXCM-UHFFFAOYSA-N
XLogP4.36
TPSA118.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1253532
(4S)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304434
(4R)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304435
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254295
(4R)-2-amino-1-(2,6-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045928
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254185
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254152
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5036060
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045923
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3157948
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3242241) is 2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(OC)c(N2C(N)=C(C#N)C(c3ccc(OC)c(O)c3)C3=C2CC(C)(C)CC3=O)c1.
What is the InChIKey of 2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is QORUHHUSWLHXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-27(2)12-19-25(21(32)13-27)24(15-6-8-23(35-5)20(31)10-15)17(14-28)26(29)30(19)18-11-16(33-3)7-9-22(18)34-4/h6-11,24,31H,12-13,29H2,1-5H3.
What are the key properties of 2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 475.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3242241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).