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

C25H22N4O8 — CID 71950117

IUPAC7-(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
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2C3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC
InChIInChI=1S/C25H22N4O8/c1-34-17-4-3-11(7-18(17)35-2)12-5-14-22(16(30)6-12)21(23-24(26-14)27-28-25(23)31)13-8-19-20(37-10-36-19)9-15(13)29(32)33/h3-4,7-9,12,21H,5-6,10H2,1-2H3,(H3,26,27,28,31)
InChIKeyMETTWRGFIZYHPH-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.32
Rot. Bonds5

About 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

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 (PubChem CID 71950117) has the molecular formula C25H22N4O8 and a molecular weight of 506.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID71950117
Molecular FormulaC25H22N4O8
Molecular Weight506.47 g/mol
Exact Mass506.14
IUPAC Name7-(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
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2C3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC
InChIInChI=1S/C25H22N4O8/c1-34-17-4-3-11(7-18(17)35-2)12-5-14-22(16(30)6-12)21(23-24(26-14)27-28-25(23)31)13-8-19-20(37-10-36-19)9-15(13)29(32)33/h3-4,7-9,12,21H,5-6,10H2,1-2H3,(H3,26,27,28,31)
InChIKeyMETTWRGFIZYHPH-UHFFFAOYSA-N
XLogP3.32
TPSA157.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
7-(3,4-dimethoxyphenyl)-4-[2-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950152
(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881359
(7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881372
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
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
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
(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-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485621
(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878187
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2C3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC.
What is the InChIKey of 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?
The InChIKey is METTWRGFIZYHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O8/c1-34-17-4-3-11(7-18(17)35-2)12-5-14-22(16(30)6-12)21(23-24(26-14)27-28-25(23)31)13-8-19-20(37-10-36-19)9-15(13)29(32)33/h3-4,7-9,12,21H,5-6,10H2,1-2H3,(H3,26,27,28,31).
What are the key properties of 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?
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 has a molecular weight of 506.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71950117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).