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

C30H24F3N3O3 — CID 5296207

IUPAC4-(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
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(C(F)(F)F)cc1)C(n1cccc1)=C(C#N)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C30H24F3N3O3/c1-29(2)14-22-27(23(37)15-29)26(18-5-10-24-25(13-18)39-17-38-24)21(16-34)28(35-11-3-4-12-35)36(22)20-8-6-19(7-9-20)30(31,32)33/h3-13,26H,14-15,17H2,1-2H3
InChIKeyJQNBCUMOQBEVRF-UHFFFAOYSA-N
MW531.53 g/mol
LogP6.87
Rot. Bonds3

About 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

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 (PubChem CID 5296207) has the molecular formula C30H24F3N3O3 and a molecular weight of 531.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID5296207
Molecular FormulaC30H24F3N3O3
Molecular Weight531.53 g/mol
Exact Mass531.18
IUPAC Name4-(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
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(C(F)(F)F)cc1)C(n1cccc1)=C(C#N)C2c1ccc2c(c1)OCO2
InChIInChI=1S/C30H24F3N3O3/c1-29(2)14-22-27(23(37)15-29)26(18-5-10-24-25(13-18)39-17-38-24)21(16-34)28(35-11-3-4-12-35)36(22)20-8-6-19(7-9-20)30(31,32)33/h3-13,26H,14-15,17H2,1-2H3
InChIKeyJQNBCUMOQBEVRF-UHFFFAOYSA-N
XLogP6.87
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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)-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
(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-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3613156
(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
ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 5017504
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
(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)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(F)(F)F)cc1)C(n1cccc1)=C(C#N)C2c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is JQNBCUMOQBEVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O3/c1-29(2)14-22-27(23(37)15-29)26(18-5-10-24-25(13-18)39-17-38-24)21(16-34)28(35-11-3-4-12-35)36(22)20-8-6-19(7-9-20)30(31,32)33/h3-13,26H,14-15,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 531.53 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5296207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).