11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one

C23H21N3O3 — CID 164576328

IUPAC11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3[nH]ncc3c1C2c1ccc2c(c1)OCO2
InChIInChI=1S/C23H21N3O3/c1-23(2)8-16-22(17(27)9-23)20(12-3-6-18-19(7-12)29-11-28-18)21-13-10-24-26-14(13)4-5-15(21)25-16/h3-7,10,20,25H,8-9,11H2,1-2H3,(H,24,26)
InChIKeyKROOHQFSHHNYKF-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.49
Rot. Bonds1

About 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one

11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one (PubChem CID 164576328) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one.

Molecular Properties

Compound Name11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
PubChem CID164576328
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3[nH]ncc3c1C2c1ccc2c(c1)OCO2
InChIInChI=1S/C23H21N3O3/c1-23(2)8-16-22(17(27)9-23)20(12-3-6-18-19(7-12)29-11-28-18)21-13-10-24-26-14(13)4-5-15(21)25-16/h3-7,10,20,25H,8-9,11H2,1-2H3,(H,24,26)
InChIKeyKROOHQFSHHNYKF-UHFFFAOYSA-N
XLogP4.49
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
The IUPAC name of 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one (CID 164576328) is 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one.
What is the SMILES notation for 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
The canonical SMILES for 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3[nH]ncc3c1C2c1ccc2c(c1)OCO2.
What is the InChIKey of 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
The InChIKey is KROOHQFSHHNYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-23(2)8-16-22(17(27)9-23)20(12-3-6-18-19(7-12)29-11-28-18)21-13-10-24-26-14(13)4-5-15(21)25-16/h3-7,10,20,25H,8-9,11H2,1-2H3,(H,24,26).
What are the key properties of 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one?
11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one has a molecular weight of 387.44 g/mol, XLogP of 4.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-benzodioxol-5-yl)-8,8-dimethyl-6,7,9,11-tetrahydro-3H-pyrazolo[4,5-a]acridin-10-one is sourced from PubChem (CID 164576328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).