1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

C29H33NO5 — CID 3488450

IUPAC1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C29H33NO5/c1-20(2)21-10-12-24(13-11-21)34-18-26-25-17-28(33-4)27(32-3)16-22(25)14-15-30(26)29(31)19-35-23-8-6-5-7-9-23/h5-13,16-17,20,26H,14-15,18-19H2,1-4H3
InChIKeyAMPLPLAILTWHNR-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.41
Rot. Bonds9

About 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone

1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (PubChem CID 3488450) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
PubChem CID3488450
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
SMILESCOc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)N(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C29H33NO5/c1-20(2)21-10-12-24(13-11-21)34-18-26-25-17-28(33-4)27(32-3)16-22(25)14-15-30(26)29(31)19-35-23-8-6-5-7-9-23/h5-13,16-17,20,26H,14-15,18-19H2,1-4H3
InChIKeyAMPLPLAILTWHNR-UHFFFAOYSA-N
XLogP5.41
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone with MolForge

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Related Compounds

(3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid
CID 9937291
O-Methyldauricine
CID 200521
Dimethylgrisabine
CID 14137099
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid
CID 9892451
6,7-Dimethoxy-1-[(4-methoxyphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 4120006
7-(Benzyloxy)-1-[4-(benzyloxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 13892139
Methyl 4-((2-(cyclopropanecarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy)benzoate
CID 3239725
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 798572
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenoxypropan-1-one
CID 4881796
6,7-dimethoxy-1-phenethyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10663827
N-acetyl 1-(2,2-diphenyleth-1-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 9909783
2-[1-(3,4-dimethoxy-benzyl)-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-benzyl-acetamide
CID 10185596

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone (CID 3488450) is 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)N(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
The InChIKey is AMPLPLAILTWHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-20(2)21-10-12-24(13-11-21)34-18-26-25-17-28(33-4)27(32-3)16-22(25)14-15-30(26)29(31)19-35-23-8-6-5-7-9-23/h5-13,16-17,20,26H,14-15,18-19H2,1-4H3.
What are the key properties of 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone?
1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone has a molecular weight of 475.59 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 3488450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).