1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone

C27H29NO5 — CID 41048816

IUPAC1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
SMILESCOc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C27H29NO5/c1-30-21-9-11-22(12-10-21)33-18-24-23-17-26(32-3)25(31-2)16-20(23)13-14-28(24)27(29)15-19-7-5-4-6-8-19/h4-12,16-17,24H,13-15,18H2,1-3H3/t24-/m1/s1
InChIKeyQKRPCCSXFAXINN-XMMPIXPASA-N
MW447.53 g/mol
LogP4.46
Rot. Bonds8

About 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone

1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone (PubChem CID 41048816) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
PubChem CID41048816
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
SMILESCOc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C27H29NO5/c1-30-21-9-11-22(12-10-21)33-18-24-23-17-26(32-3)25(31-2)16-20(23)13-14-28(24)27(29)15-19-7-5-4-6-8-19/h4-12,16-17,24H,13-15,18H2,1-3H3/t24-/m1/s1
InChIKeyQKRPCCSXFAXINN-XMMPIXPASA-N
XLogP4.46
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 4617263
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 43948870
7-[[(1R)-6,7-dimethoxy-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 2158161
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 5155772
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 5106086
(1R)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152811
(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152812
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5129248
(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 6162212
1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 43949183

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone?
The IUPAC name of 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone (CID 41048816) is 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone is COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone?
The InChIKey is QKRPCCSXFAXINN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29NO5/c1-30-21-9-11-22(12-10-21)33-18-24-23-17-26(32-3)25(31-2)16-20(23)13-14-28(24)27(29)15-19-7-5-4-6-8-19/h4-12,16-17,24H,13-15,18H2,1-3H3/t24-/m1/s1.
What are the key properties of 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone?
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone has a molecular weight of 447.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone is sourced from PubChem (CID 41048816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).