4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C26H25N3O3 — CID 2816037

IUPAC4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C26H25N3O3/c1-15-22-23(16-9-10-20-21(11-16)32-14-31-20)24-18(12-26(2,3)13-19(24)30)27-25(22)29(28-15)17-7-5-4-6-8-17/h4-11,23,27H,12-14H2,1-3H3
InChIKeyZSKLXMMSOGSKHI-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.11
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 2816037) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID2816037
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C26H25N3O3/c1-15-22-23(16-9-10-20-21(11-16)32-14-31-20)24-18(12-26(2,3)13-19(24)30)27-25(22)29(28-15)17-7-5-4-6-8-17/h4-11,23,27H,12-14H2,1-3H3
InChIKeyZSKLXMMSOGSKHI-UHFFFAOYSA-N
XLogP5.11
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 2816037) is 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is Cc1nn(-c2ccccc2)c2c1C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is ZSKLXMMSOGSKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-15-22-23(16-9-10-20-21(11-16)32-14-31-20)24-18(12-26(2,3)13-19(24)30)27-25(22)29(28-15)17-7-5-4-6-8-17/h4-11,23,27H,12-14H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 427.50 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 2816037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).