(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one

C29H33NO5 — CID 92773151

IUPAC(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C29H33NO5/c1-6-22(19-10-8-7-9-11-19)29(31)30-15-14-20-16-26(34-4)27(35-5)18-23(20)28(30)21-12-13-24(32-2)25(17-21)33-3/h7-13,16-18,22,28H,6,14-15H2,1-5H3/t22-,28-/m0/s1
InChIKeyNSUDUANDLHBGGZ-DWACAAAGSA-N
MW475.59 g/mol
LogP5.39
Rot. Bonds8

About (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one

(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one (PubChem CID 92773151) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
PubChem CID92773151
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C29H33NO5/c1-6-22(19-10-8-7-9-11-19)29(31)30-15-14-20-16-26(34-4)27(35-5)18-23(20)28(30)21-12-13-24(32-2)25(17-21)33-3/h7-13,16-18,22,28H,6,14-15H2,1-5H3/t22-,28-/m0/s1
InChIKeyNSUDUANDLHBGGZ-DWACAAAGSA-N
XLogP5.39
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92821677
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865
methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4584217
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 43948876
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
CID 92761747
(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92768196
(2S)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92762148

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one (CID 92773151) is (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
The InChIKey is NSUDUANDLHBGGZ-DWACAAAGSA-N. The full InChI is InChI=1S/C29H33NO5/c1-6-22(19-10-8-7-9-11-19)29(31)30-15-14-20-16-26(34-4)27(35-5)18-23(20)28(30)21-12-13-24(32-2)25(17-21)33-3/h7-13,16-18,22,28H,6,14-15H2,1-5H3/t22-,28-/m0/s1.
What are the key properties of (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one has a molecular weight of 475.59 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 92773151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).