[4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate

C25H23N3O5 — CID 2957993

IUPAC[4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OC(C)=O
InChIInChI=1S/C25H23N3O5/c1-14(29)33-19-12-11-15(13-20(19)32-2)21-22-17(9-6-10-18(22)30)26-24-23(21)25(31)28(27-24)16-7-4-3-5-8-16/h3-5,7-8,11-13,21,26-27H,6,9-10H2,1-2H3
InChIKeyCYKZFZDPGBIHKF-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.66
Rot. Bonds4

About [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate

[4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate (PubChem CID 2957993) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate
PubChem CID2957993
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name[4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OC(C)=O
InChIInChI=1S/C25H23N3O5/c1-14(29)33-19-12-11-15(13-20(19)32-2)21-22-17(9-6-10-18(22)30)26-24-23(21)25(31)28(27-24)16-7-4-3-5-8-16/h3-5,7-8,11-13,21,26-27H,6,9-10H2,1-2H3
InChIKeyCYKZFZDPGBIHKF-UHFFFAOYSA-N
XLogP3.66
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate (CID 2957993) is [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate is COc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1OC(C)=O.
What is the InChIKey of [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate?
The InChIKey is CYKZFZDPGBIHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-14(29)33-19-12-11-15(13-20(19)32-2)21-22-17(9-6-10-18(22)30)26-24-23(21)25(31)28(27-24)16-7-4-3-5-8-16/h3-5,7-8,11-13,21,26-27H,6,9-10H2,1-2H3.
What are the key properties of [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate?
[4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate has a molecular weight of 445.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dioxo-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 2957993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).