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

C23H21N3O4 — CID 40642442

IUPAC(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O
InChIInChI=1S/C23H21N3O4/c1-30-18-12-13(10-11-16(18)27)19-20-15(8-5-9-17(20)28)24-22-21(19)23(29)26(25-22)14-6-3-2-4-7-14/h2-4,6-7,10-12,19,24-25,27H,5,8-9H2,1H3/t19-/m0/s1
InChIKeySEUVJJIZRGLOPN-IBGZPJMESA-N
MW403.44 g/mol
LogP3.44
Rot. Bonds3

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

(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 40642442) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID40642442
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O
InChIInChI=1S/C23H21N3O4/c1-30-18-12-13(10-11-16(18)27)19-20-15(8-5-9-17(20)28)24-22-21(19)23(29)26(25-22)14-6-3-2-4-7-14/h2-4,6-7,10-12,19,24-25,27H,5,8-9H2,1H3/t19-/m0/s1
InChIKeySEUVJJIZRGLOPN-IBGZPJMESA-N
XLogP3.44
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(3-hydroxy-4-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548624
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
4-(3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 4552388
(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878353
methyl 4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)benzoate
CID 2951529
(4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878922
4-(4-methylsulfanylphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 3941671
(4R)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 1399325
5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 3428289
[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
(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
2-[(4S)-3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]benzoic acid
CID 27878263

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 40642442) is (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O.
What is the InChIKey of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is SEUVJJIZRGLOPN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N3O4/c1-30-18-12-13(10-11-16(18)27)19-20-15(8-5-9-17(20)28)24-22-21(19)23(29)26(25-22)14-6-3-2-4-7-14/h2-4,6-7,10-12,19,24-25,27H,5,8-9H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 403.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 40642442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).