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

C23H20N4O6 — CID 27878353

IUPAC(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-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)cc([N+](=O)[O-])c1O
InChIInChI=1S/C23H20N4O6/c1-33-17-11-12(10-15(21(17)29)27(31)32)18-19-14(8-5-9-16(19)28)24-22-20(18)23(30)26(25-22)13-6-3-2-4-7-13/h2-4,6-7,10-11,18,24-25,29H,5,8-9H2,1H3/t18-/m1/s1
InChIKeyXSBNEOCAFZWVOC-GOSISDBHSA-N
MW448.44 g/mol
LogP3.35
Rot. Bonds4

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

(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27878353) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27878353
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-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)cc([N+](=O)[O-])c1O
InChIInChI=1S/C23H20N4O6/c1-33-17-11-12(10-15(21(17)29)27(31)32)18-19-14(8-5-9-16(19)28)24-22-20(18)23(30)26(25-22)13-6-3-2-4-7-13/h2-4,6-7,10-11,18,24-25,29H,5,8-9H2,1H3/t18-/m1/s1
InChIKeyXSBNEOCAFZWVOC-GOSISDBHSA-N
XLogP3.35
TPSA139.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-hydroxy-3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 40642442
(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-(3-methoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 4552388
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-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548919
(4S)-4-(3-phenoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878922
(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
4-(4-methylsulfanylphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 3941671
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
(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
2-[(4S)-3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]benzoic acid
CID 27878263
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135653491

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (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) is (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-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)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is XSBNEOCAFZWVOC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20N4O6/c1-33-17-11-12(10-15(21(17)29)27(31)32)18-19-14(8-5-9-16(19)28)24-22-20(18)23(30)26(25-22)13-6-3-2-4-7-13/h2-4,6-7,10-11,18,24-25,29H,5,8-9H2,1H3/t18-/m1/s1.
What are the key properties of (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 448.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27878353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).