3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one

C17H18N2O3 — CID 13145316

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one
SMILESCn1nc(Cc2ccc3c(c2)OCO3)c(=O)c2c1CCCC2
InChIInChI=1S/C17H18N2O3/c1-19-14-5-3-2-4-12(14)17(20)13(18-19)8-11-6-7-15-16(9-11)22-10-21-15/h6-7,9H,2-5,8,10H2,1H3
InChIKeyZNYHHRJKZNSJKR-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.98
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one (PubChem CID 13145316) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one
PubChem CID13145316
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one
SMILESCn1nc(Cc2ccc3c(c2)OCO3)c(=O)c2c1CCCC2
InChIInChI=1S/C17H18N2O3/c1-19-14-5-3-2-4-12(14)17(20)13(18-19)8-11-6-7-15-16(9-11)22-10-21-15/h6-7,9H,2-5,8,10H2,1H3
InChIKeyZNYHHRJKZNSJKR-UHFFFAOYSA-N
XLogP1.98
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
CID 71808368
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389036
3-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one
CID 13145315
1,3-benzodioxol-5-yl-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 71837230
4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine
CID 68985964
[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 155901549
1,3-benzodioxol-5-yl-[1-methyl-3-[(4-methylphenyl)methoxymethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 50832763
N-(1,3-benzodioxol-5-ylmethyl)-5-(cyclopentanecarbonyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066626
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590207
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
1-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942361

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one (CID 13145316) is 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one is Cn1nc(Cc2ccc3c(c2)OCO3)c(=O)c2c1CCCC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one?
The InChIKey is ZNYHHRJKZNSJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-19-14-5-3-2-4-12(14)17(20)13(18-19)8-11-6-7-15-16(9-11)22-10-21-15/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one has a molecular weight of 298.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one is sourced from PubChem (CID 13145316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).