(4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

C26H20BrN3O3S — CID 98276191

IUPAC(4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc(Br)ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C26H20BrN3O3S/c27-15-8-9-19(31)17(13-15)22-23-18(11-14(12-20(23)32)21-7-4-10-34-21)28-25-24(22)26(33)30(29-25)16-5-2-1-3-6-16/h1-10,13-14,22,28-29,31H,11-12H2/t14-,22+/m1/s1
InChIKeyIZUGUTBOFWNZAF-PEBXRYMYSA-N
MW534.44 g/mol
LogP5.65
Rot. Bonds3

About (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

(4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 98276191) has the molecular formula C26H20BrN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID98276191
Molecular FormulaC26H20BrN3O3S
Molecular Weight534.44 g/mol
Exact Mass533.04
IUPAC Name(4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc(Br)ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C26H20BrN3O3S/c27-15-8-9-19(31)17(13-15)22-23-18(11-14(12-20(23)32)21-7-4-10-34-21)28-25-24(22)26(33)30(29-25)16-5-2-1-3-6-16/h1-10,13-14,22,28-29,31H,11-12H2/t14-,22+/m1/s1
InChIKeyIZUGUTBOFWNZAF-PEBXRYMYSA-N
XLogP5.65
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione with MolForge

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Related Compounds

(4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 98168580
4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 71950262
(4S)-7,7-dimethyl-2-phenyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1086591
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
4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950242
(4R,7S)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645149
(4R,7R)-4-(4-bromophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645148
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
4-(3-chlorophenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950244
(3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 42549449
4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950255

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 98276191) is (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc(Br)ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2.
What is the InChIKey of (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is IZUGUTBOFWNZAF-PEBXRYMYSA-N. The full InChI is InChI=1S/C26H20BrN3O3S/c27-15-8-9-19(31)17(13-15)22-23-18(11-14(12-20(23)32)21-7-4-10-34-21)28-25-24(22)26(33)30(29-25)16-5-2-1-3-6-16/h1-10,13-14,22,28-29,31H,11-12H2/t14-,22+/m1/s1.
What are the key properties of (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 534.44 g/mol, XLogP of 5.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 98276191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).