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

C28H24N4O3 — CID 5297094

IUPAC4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccnc1)C(n1cccc1)=C(C#N)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N4O3/c1-28(2)13-21-26(22(33)14-28)25(18-7-8-23-24(12-18)35-17-34-23)20(15-29)27(31-10-3-4-11-31)32(21)19-6-5-9-30-16-19/h3-12,16,25H,13-14,17H2,1-2H3
InChIKeyYYRHGGHNJQPUAS-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.25
Rot. Bonds3

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

4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5297094) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID5297094
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccnc1)C(n1cccc1)=C(C#N)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N4O3/c1-28(2)13-21-26(22(33)14-28)25(18-7-8-23-24(12-18)35-17-34-23)20(15-29)27(31-10-3-4-11-31)32(21)19-6-5-9-30-16-19/h3-12,16,25H,13-14,17H2,1-2H3
InChIKeyYYRHGGHNJQPUAS-UHFFFAOYSA-N
XLogP5.25
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-1-[4-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296207
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041239
(4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578869
(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42553669
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
(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578878
(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
9-(4-bromophenyl)-3,3,6,6-tetramethyl-10-pyridin-3-yl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 134692320
(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42553672
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2969258
(4R)-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 25301096
1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296850

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5297094) is 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1cccnc1)C(n1cccc1)=C(C#N)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is YYRHGGHNJQPUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-28(2)13-21-26(22(33)14-28)25(18-7-8-23-24(12-18)35-17-34-23)20(15-29)27(31-10-3-4-11-31)32(21)19-6-5-9-30-16-19/h3-12,16,25H,13-14,17H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 464.53 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5297094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).