1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C19H33NO4 — CID 163174051

IUPAC1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCOC1CC2CCN(C)C(C3CCC4OCOC4C3)C2CC1OC
InChIInChI=1S/C19H33NO4/c1-20-7-6-12-8-16(21-2)17(22-3)10-14(12)19(20)13-4-5-15-18(9-13)24-11-23-15/h12-19H,4-11H2,1-3H3
InChIKeyAUDJQAROEHEACL-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.29
Rot. Bonds3

About 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 163174051) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID163174051
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCOC1CC2CCN(C)C(C3CCC4OCOC4C3)C2CC1OC
InChIInChI=1S/C19H33NO4/c1-20-7-6-12-8-16(21-2)17(22-3)10-14(12)19(20)13-4-5-15-18(9-13)24-11-23-15/h12-19H,4-11H2,1-3H3
InChIKeyAUDJQAROEHEACL-UHFFFAOYSA-N
XLogP2.29
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 163174051) is 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is COC1CC2CCN(C)C(C3CCC4OCOC4C3)C2CC1OC.
What is the InChIKey of 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is AUDJQAROEHEACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-20-7-6-12-8-16(21-2)17(22-3)10-14(12)19(20)13-4-5-15-18(9-13)24-11-23-15/h12-19H,4-11H2,1-3H3.
What are the key properties of 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 339.48 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 163174051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).