1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C18H19NO4 — CID 3961457

IUPAC1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1OC)CCNC2c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4/c1-20-15-6-4-12-13(18(15)21-2)7-8-19-17(12)11-3-5-14-16(9-11)23-10-22-14/h3-6,9,17,19H,7-8,10H2,1-2H3
InChIKeyCUNGUCJFESSFRN-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.67
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline

1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 3961457) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID3961457
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1OC)CCNC2c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4/c1-20-15-6-4-12-13(18(15)21-2)7-8-19-17(12)11-3-5-14-16(9-11)23-10-22-14/h3-6,9,17,19H,7-8,10H2,1-2H3
InChIKeyCUNGUCJFESSFRN-UHFFFAOYSA-N
XLogP2.67
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
3-[[1-(1,3-benzodioxol-5-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3375654
5,6-dimethoxy-1-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3964850
1-(3,5-dichloro-2-methoxyphenyl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3327080
1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5227811
1-(4-chlorophenyl)-5-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3483670
5-ethoxy-6-methoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4620820
5-[3-methoxy-4-(2-methylpropoxy)phenyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 3540537
1-[(2,3-dimethoxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141227278
5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4316139
(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 11196421
6,7-dimethoxy-1-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 83691109

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 3961457) is 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1ccc2c(c1OC)CCNC2c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CUNGUCJFESSFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-20-15-6-4-12-13(18(15)21-2)7-8-19-17(12)11-3-5-14-16(9-11)23-10-22-14/h3-6,9,17,19H,7-8,10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 313.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 3961457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).