1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C24H23NO4 — CID 5227811

IUPAC1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)C(c1ccc3c(c1)OCO3)NCC2
InChIInChI=1S/C24H23NO4/c1-26-21-11-17-9-10-25-24(18-7-8-20-22(12-18)29-15-28-20)19(17)13-23(21)27-14-16-5-3-2-4-6-16/h2-8,11-13,24-25H,9-10,14-15H2,1H3
InChIKeyVTMUSTXEQUEAPO-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.24
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 5227811) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID5227811
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)C(c1ccc3c(c1)OCO3)NCC2
InChIInChI=1S/C24H23NO4/c1-26-21-11-17-9-10-25-24(18-7-8-20-22(12-18)29-15-28-20)19(17)13-23(21)27-14-16-5-3-2-4-6-16/h2-8,11-13,24-25H,9-10,14-15H2,1H3
InChIKeyVTMUSTXEQUEAPO-UHFFFAOYSA-N
XLogP4.24
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

3-[[1-(1,3-benzodioxol-5-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3375654
6-methoxy-7-phenylmethoxy-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3487799
6-methoxy-7-phenylmethoxy-1-(2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4026358
6-methoxy-1-[3-(2-phenylethoxy)phenyl]-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4257573
7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395916
1-(2,5-dimethylphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5035966
1-(5-bromo-2,4-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4240818
2-[[6-methoxy-1-(3-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylethanamine
CID 3466428
1-(2,3-dichlorophenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3375652
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485288
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
1-(2-ethoxy-3-methoxyphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4694196

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 5227811) is 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OCc1ccccc1)C(c1ccc3c(c1)OCO3)NCC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VTMUSTXEQUEAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-26-21-11-17-9-10-25-24(18-7-8-20-22(12-18)29-15-28-20)19(17)13-23(21)27-14-16-5-3-2-4-6-16/h2-8,11-13,24-25H,9-10,14-15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 389.45 g/mol, XLogP of 4.24, 5 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)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 5227811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).