4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

C30H26BrN3O4 — CID 71950101

IUPAC4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2C3c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C30H26BrN3O4/c1-37-24-13-10-18(16-25(24)38-2)19-14-22-27(23(35)15-19)26(17-8-11-20(31)12-9-17)28-29(32-22)33-34(30(28)36)21-6-4-3-5-7-21/h3-13,16,19,26,32-33H,14-15H2,1-2H3
InChIKeyNPMBVPAHDNCUHF-UHFFFAOYSA-N
MW572.46 g/mol
LogP5.90
Rot. Bonds5

About 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 71950101) has the molecular formula C30H26BrN3O4 and a molecular weight of 572.46 g/mol. Its IUPAC name is 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID71950101
Molecular FormulaC30H26BrN3O4
Molecular Weight572.46 g/mol
Exact Mass571.11
IUPAC Name4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2C3c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C30H26BrN3O4/c1-37-24-13-10-18(16-25(24)38-2)19-14-22-27(23(35)15-19)26(17-8-11-20(31)12-9-17)28-29(32-22)33-34(30(28)36)21-6-4-3-5-7-21/h3-13,16,19,26,32-33H,14-15H2,1-2H3
InChIKeyNPMBVPAHDNCUHF-UHFFFAOYSA-N
XLogP5.90
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.46
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione with MolForge

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Related Compounds

(4S,7S)-7-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911331
(4R)-4-(3-hydroxy-4-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548624
methyl (4S,7S)-4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1017233
[4-[(4R)-7,7-dimethyl-3,5-dioxo-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]-2-methoxyphenyl] acetate
CID 1299180
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 40642442
(4S,7S)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911363
7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950118
(4R)-7,7-dimethyl-2-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 41137811
ethyl (4S,7R)-4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994572
4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 2948573
(5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881109
(4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911347

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 71950101) is 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is COc1ccc(C2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2C3c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is NPMBVPAHDNCUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O4/c1-37-24-13-10-18(16-25(24)38-2)19-14-22-27(23(35)15-19)26(17-8-11-20(31)12-9-17)28-29(32-22)33-34(30(28)36)21-6-4-3-5-7-21/h3-13,16,19,26,32-33H,14-15H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 572.46 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 71950101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).