[(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate

C24H29NO7 — CID 101057818

IUPAC[(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate
SMILESCOc1ccc([C@@H](OC(C)=O)[C@@H]2c3ccc(OC)c(OC)c3CCN2C(C)=O)cc1OC
InChIInChI=1S/C24H29NO7/c1-14(26)25-12-11-18-17(8-10-20(29-4)24(18)31-6)22(25)23(32-15(2)27)16-7-9-19(28-3)21(13-16)30-5/h7-10,13,22-23H,11-12H2,1-6H3/t22-,23+/m0/s1
InChIKeyVZLFIXVSCYWFPK-XZOQPEGZSA-N
MW443.50 g/mol
LogP3.47
Rot. Bonds7

About [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate

[(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate (PubChem CID 101057818) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate.

Molecular Properties

Compound Name[(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate
PubChem CID101057818
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name[(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate
SMILESCOc1ccc([C@@H](OC(C)=O)[C@@H]2c3ccc(OC)c(OC)c3CCN2C(C)=O)cc1OC
InChIInChI=1S/C24H29NO7/c1-14(26)25-12-11-18-17(8-10-20(29-4)24(18)31-6)22(25)23(32-15(2)27)16-7-9-19(28-3)21(13-16)30-5/h7-10,13,22-23H,11-12H2,1-6H3/t22-,23+/m0/s1
InChIKeyVZLFIXVSCYWFPK-XZOQPEGZSA-N
XLogP3.47
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate with MolForge

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Related Compounds

(-)-Tetrahydropalmatine
CID 72301
Laudanosine
CID 73397
(+-)-Laudanosine
CID 15548
Rotundine
CID 5417
(3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid
CID 9937291
(+)-Corydaline
CID 101301
Csh 068
CID 259676
(4aR,6S,9Z,20S)-2,3,4,4a,5,6-Hexahydro-14-hydroxy-17,18-dimethoxy-20H-6,20-methano-11,15-metheno-1H,8H-benzo(g)pyrido(2,1-d)(1,5)oxaazacyclohexadecin-8-one
CID 5315204
Glaudine
CID 633491
Tetrahydropalmatine, (+)-
CID 969488
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

Frequently Asked Questions

What is the IUPAC name of [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate?
The IUPAC name of [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate (CID 101057818) is [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate.
What is the SMILES notation for [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate?
The canonical SMILES for [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate is COc1ccc([C@@H](OC(C)=O)[C@@H]2c3ccc(OC)c(OC)c3CCN2C(C)=O)cc1OC.
What is the InChIKey of [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate?
The InChIKey is VZLFIXVSCYWFPK-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H29NO7/c1-14(26)25-12-11-18-17(8-10-20(29-4)24(18)31-6)22(25)23(32-15(2)27)16-7-9-19(28-3)21(13-16)30-5/h7-10,13,22-23H,11-12H2,1-6H3/t22-,23+/m0/s1.
What are the key properties of [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate?
[(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate has a molecular weight of 443.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(1S)-2-acetyl-5,6-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-(3,4-dimethoxyphenyl)methyl] acetate is sourced from PubChem (CID 101057818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).