4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one

C14H22N2O4 — CID 139680162

IUPAC4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one
SMILESO=C1C(CC2OCCO2)C2CCCCC2=NN1CCO
InChIInChI=1S/C14H22N2O4/c17-6-5-16-14(18)11(9-13-19-7-8-20-13)10-3-1-2-4-12(10)15-16/h10-11,13,17H,1-9H2
InChIKeyLWPARQBIDCDZDS-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.75
Rot. Bonds4

About 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one

4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one (PubChem CID 139680162) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one
PubChem CID139680162
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one
SMILESO=C1C(CC2OCCO2)C2CCCCC2=NN1CCO
InChIInChI=1S/C14H22N2O4/c17-6-5-16-14(18)11(9-13-19-7-8-20-13)10-3-1-2-4-12(10)15-16/h10-11,13,17H,1-9H2
InChIKeyLWPARQBIDCDZDS-UHFFFAOYSA-N
XLogP0.75
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one with MolForge

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Related Compounds

2-(2-hydroxyethyl)-4-prop-2-enyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one
CID 139680155
2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 61381918
2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 61414670
2-(3-oxo-4,5,6,7-tetrahydro-3aH-indazol-2-yl)acetic acid
CID 63277329
2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one
CID 102370100
2-(2-hydroxyethyl)-6-methyl-4,4a,5,6,7,8-hexahydrocinnolin-3-one
CID 139680153
2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114171092
2-ethyl-3-methyl-3,3a,4,5,6,7-hexahydroindazole
CID 139378567
2-methyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 20801972
1-(3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazol-2-yl)ethanone
CID 2847942
2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 106299471
2-[1-[2-(2-hydroxyethoxy)ethyl]piperidin-2-yl]cyclohexan-1-one
CID 79553801

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one?
The IUPAC name of 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one (CID 139680162) is 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one.
What is the SMILES notation for 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one?
The canonical SMILES for 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one is O=C1C(CC2OCCO2)C2CCCCC2=NN1CCO.
What is the InChIKey of 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one?
The InChIKey is LWPARQBIDCDZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c17-6-5-16-14(18)11(9-13-19-7-8-20-13)10-3-1-2-4-12(10)15-16/h10-11,13,17H,1-9H2.
What are the key properties of 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one?
4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one has a molecular weight of 282.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-ylmethyl)-2-(2-hydroxyethyl)-4,4a,5,6,7,8-hexahydrocinnolin-3-one is sourced from PubChem (CID 139680162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).