(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

C19H20N4O6 — CID 42548919

IUPAC(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
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH][nH]c(=O)c32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H20N4O6/c1-19(2)6-9-14(11(24)7-19)13(15-17(20-9)21-22-18(15)26)8-4-10(23(27)28)16(25)12(5-8)29-3/h4-5,13,25H,6-7H2,1-3H3,(H3,20,21,22,26)/t13-/m0/s1
InChIKeyNEWNVWSAHCOGOL-ZDUSSCGKSA-N
MW400.39 g/mol
LogP2.53
Rot. Bonds3

About (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

(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 (PubChem CID 42548919) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42548919
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name(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
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH][nH]c(=O)c32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H20N4O6/c1-19(2)6-9-14(11(24)7-19)13(15-17(20-9)21-22-18(15)26)8-4-10(23(27)28)16(25)12(5-8)29-3/h4-5,13,25H,6-7H2,1-3H3,(H3,20,21,22,26)/t13-/m0/s1
InChIKeyNEWNVWSAHCOGOL-ZDUSSCGKSA-N
XLogP2.53
TPSA150.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 6484442
(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1309120
(10S)-10-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879535
(9S)-9-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135913255
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1188229
9-(4-hydroxy-3-methoxy-5-nitrophenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126037798
(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
(4R)-4-(4-fluorophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878221
(4S)-2-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1377413
(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548603
(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548955
(4S)-4-(3-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548447

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH][nH]c(=O)c32)cc([N+](=O)[O-])c1O.
What is the InChIKey of (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?
The InChIKey is NEWNVWSAHCOGOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-19(2)6-9-14(11(24)7-19)13(15-17(20-9)21-22-18(15)26)8-4-10(23(27)28)16(25)12(5-8)29-3/h4-5,13,25H,6-7H2,1-3H3,(H3,20,21,22,26)/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42548919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).