1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one

C24H29NO5 — CID 10716565

IUPAC1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(Cc1ccc3c(c1C(=O)C(C)(C)C)OCO3)NCC2
InChIInChI=1S/C24H29NO5/c1-24(2,3)23(26)21-15(6-7-18-22(21)30-13-29-18)10-17-16-12-20(28-5)19(27-4)11-14(16)8-9-25-17/h6-7,11-12,17,25H,8-10,13H2,1-5H3
InChIKeyGYSGSDZQSQYMLI-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.09
Rot. Bonds5

About 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one

1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 10716565) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one
PubChem CID10716565
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(Cc1ccc3c(c1C(=O)C(C)(C)C)OCO3)NCC2
InChIInChI=1S/C24H29NO5/c1-24(2,3)23(26)21-15(6-7-18-22(21)30-13-29-18)10-17-16-12-20(28-5)19(27-4)11-14(16)8-9-25-17/h6-7,11-12,17,25H,8-10,13H2,1-5H3
InChIKeyGYSGSDZQSQYMLI-UHFFFAOYSA-N
XLogP4.09
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
CID 102058365
(1R)-1-[[2-[2-[2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,5-dimethoxyphenyl]ethyl]-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 102030471
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid
CID 162975700
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
5-[(6,7-dimethoxynaphthalen-2-yl)methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 131878630
1-[(2-bromo-5-methoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 14116524
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline;oxalic acid
CID 69307329
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one (CID 10716565) is 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one is COc1cc2c(cc1OC)C(Cc1ccc3c(c1C(=O)C(C)(C)C)OCO3)NCC2.
What is the InChIKey of 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is GYSGSDZQSQYMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-24(2,3)23(26)21-15(6-7-18-22(21)30-13-29-18)10-17-16-12-20(28-5)19(27-4)11-14(16)8-9-25-17/h6-7,11-12,17,25H,8-10,13H2,1-5H3.
What are the key properties of 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one?
1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 411.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10716565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).