5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

C17H15NO4 — CID 4643659

IUPAC5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESc1cc2c(cc1C1NCCc3cc4c(cc31)OCO4)OCO2
InChIInChI=1S/C17H15NO4/c1-2-13-14(20-8-19-13)6-11(1)17-12-7-16-15(21-9-22-16)5-10(12)3-4-18-17/h1-2,5-7,17-18H,3-4,8-9H2
InChIKeyCBMHXZRJCBMDGG-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.38
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 4643659) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID4643659
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
SMILESc1cc2c(cc1C1NCCc3cc4c(cc31)OCO4)OCO2
InChIInChI=1S/C17H15NO4/c1-2-13-14(20-8-19-13)6-11(1)17-12-7-16-15(21-9-22-16)5-10(12)3-4-18-17/h1-2,5-7,17-18H,3-4,8-9H2
InChIKeyCBMHXZRJCBMDGG-UHFFFAOYSA-N
XLogP2.38
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline with MolForge

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Related Compounds

(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 11196421
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543748
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
3-[[1-(1,3-benzodioxol-5-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3375654
5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4316139
1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5227811
5-[3-methoxy-4-(2-methylpropoxy)phenyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 3540537
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485288
6-(3-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3615121
(5R)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 92567264
(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 92567265
4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol
CID 5028165

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline (CID 4643659) is 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is c1cc2c(cc1C1NCCc3cc4c(cc31)OCO4)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is CBMHXZRJCBMDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-13-14(20-8-19-13)6-11(1)17-12-7-16-15(21-9-22-16)5-10(12)3-4-18-17/h1-2,5-7,17-18H,3-4,8-9H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline?
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 297.31 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 4643659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).