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

C18H18BrN3O2 — CID 42548603

IUPAC(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O2/c1-18(2)7-11-14(12(23)8-18)13(9-3-5-10(19)6-4-9)15-16(20-11)21-22-17(15)24/h3-6,13H,7-8H2,1-2H3,(H3,20,21,22,24)/t13-/m0/s1
InChIKeyVSENXBILTYKMCQ-ZDUSSCGKSA-N
MW388.27 g/mol
LogP3.67
Rot. Bonds1

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

(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 42548603) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is (4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID42548603
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O2/c1-18(2)7-11-14(12(23)8-18)13(9-3-5-10(19)6-4-9)15-16(20-11)21-22-17(15)24/h3-6,13H,7-8H2,1-2H3,(H3,20,21,22,24)/t13-/m0/s1
InChIKeyVSENXBILTYKMCQ-ZDUSSCGKSA-N
XLogP3.67
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(4-fluorophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878221
(4S)-4-(3-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548447
(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548500
(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548955
5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2815050
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
(5R)-5-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 51425956
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
(5R)-8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 7195276
8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2816048
12-(4-bromophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[j][1,7]phenanthrolin-11-one
CID 139235282
4-(4-bromophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 46242825

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 42548603) is (4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1ccc(Br)cc1.
What is the InChIKey of (4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is VSENXBILTYKMCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-18(2)7-11-14(12(23)8-18)13(9-3-5-10(19)6-4-9)15-16(20-11)21-22-17(15)24/h3-6,13H,7-8H2,1-2H3,(H3,20,21,22,24)/t13-/m0/s1.
What are the key properties of (4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 388.27 g/mol, XLogP of 3.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 42548603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).