4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C25H24N4O7 — CID 71950069

IUPAC4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc(C2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2C3c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C25H24N4O7/c1-34-18-10-14(11-19(35-2)23(18)36-3)13-8-16-21(17(30)9-13)20(22-24(26-16)27-28-25(22)31)12-5-4-6-15(7-12)29(32)33/h4-7,10-11,13,20H,8-9H2,1-3H3,(H3,26,27,28,31)
InChIKeyAAEUWEZAYCUBOR-UHFFFAOYSA-N
MW492.49 g/mol
LogP3.60
Rot. Bonds6

About 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 71950069) has the molecular formula C25H24N4O7 and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID71950069
Molecular FormulaC25H24N4O7
Molecular Weight492.49 g/mol
Exact Mass492.16
IUPAC Name4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc(C2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2C3c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C25H24N4O7/c1-34-18-10-14(11-19(35-2)23(18)36-3)13-8-16-21(17(30)9-13)20(22-24(26-16)27-28-25(22)31)12-5-4-6-15(7-12)29(32)33/h4-7,10-11,13,20H,8-9H2,1-3H3,(H3,26,27,28,31)
InChIKeyAAEUWEZAYCUBOR-UHFFFAOYSA-N
XLogP3.60
TPSA148.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.60
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

4-pyridin-4-yl-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950080
(4S,7R)-4-(3-hydroxy-4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 28630153
4-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950113
4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950230
7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950118
7-(3,4-dimethoxyphenyl)-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950117
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27525781
2-ethoxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122083
9-(3,4-dimethoxyphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3256324
cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125072
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
(4R,7S)-7-(3,4-dimethoxyphenyl)-4-(5-methylfuran-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27881758

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 71950069) is 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is COc1cc(C2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2C3c2cccc([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is AAEUWEZAYCUBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O7/c1-34-18-10-14(11-19(35-2)23(18)36-3)13-8-16-21(17(30)9-13)20(22-24(26-16)27-28-25(22)31)12-5-4-6-15(7-12)29(32)33/h4-7,10-11,13,20H,8-9H2,1-3H3,(H3,26,27,28,31).
What are the key properties of 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 492.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 71950069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).