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

C25H25N3O5 — CID 3263632

IUPAC2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C25H25N3O5/c1-31-18-12-14(13-19(32-2)23(18)33-3)20-21-16(10-7-11-17(21)29)26-24-22(20)25(30)28(27-24)15-8-5-4-6-9-15/h4-6,8-9,12-13,20,26-27H,7,10-11H2,1-3H3
InChIKeyXESNWAUIKNAIHL-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.76
Rot. Bonds5

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

2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 3263632) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID3263632
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C25H25N3O5/c1-31-18-12-14(13-19(32-2)23(18)33-3)20-21-16(10-7-11-17(21)29)26-24-22(20)25(30)28(27-24)15-8-5-4-6-9-15/h4-6,8-9,12-13,20,26-27H,7,10-11H2,1-3H3
InChIKeyXESNWAUIKNAIHL-UHFFFAOYSA-N
XLogP3.76
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of 2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 3263632) is 2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for 2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for 2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is COc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc(OC)c1OC.
What is the InChIKey of 2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is XESNWAUIKNAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-31-18-12-14(13-19(32-2)23(18)33-3)20-21-16(10-7-11-17(21)29)26-24-22(20)25(30)28(27-24)15-8-5-4-6-9-15/h4-6,8-9,12-13,20,26-27H,7,10-11H2,1-3H3.
What are the key properties of 2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 447.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 3263632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).