(1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one

C30H41NO9 — CID 59878405

IUPAC(1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one
SMILESCC[C@H]1c2c(OC)c(OC)c(C)c(OC)c2C(=O)CN1C(=O)[C@@H](C)Cc1c(CO)c(OC)c(OC)c(C)c1OC
InChIInChI=1S/C30H41NO9/c1-11-20-22-23(25(36-6)17(4)27(38-8)29(22)40-10)21(33)13-31(20)30(34)15(2)12-18-19(14-32)28(39-9)26(37-7)16(3)24(18)35-5/h15,20,32H,11-14H2,1-10H3/t15-,20-/m0/s1
InChIKeySHPAZVQKCMOSIG-YWZLYKJASA-N
MW559.66 g/mol
LogP4.20
Rot. Bonds11

About (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one

(1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one (PubChem CID 59878405) has the molecular formula C30H41NO9 and a molecular weight of 559.66 g/mol. Its IUPAC name is (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name(1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one
PubChem CID59878405
Molecular FormulaC30H41NO9
Molecular Weight559.66 g/mol
Exact Mass559.28
IUPAC Name(1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one
SMILESCC[C@H]1c2c(OC)c(OC)c(C)c(OC)c2C(=O)CN1C(=O)[C@@H](C)Cc1c(CO)c(OC)c(OC)c(C)c1OC
InChIInChI=1S/C30H41NO9/c1-11-20-22-23(25(36-6)17(4)27(38-8)29(22)40-10)21(33)13-31(20)30(34)15(2)12-18-19(14-32)28(39-9)26(37-7)16(3)24(18)35-5/h15,20,32H,11-14H2,1-10H3/t15-,20-/m0/s1
InChIKeySHPAZVQKCMOSIG-YWZLYKJASA-N
XLogP4.20
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one with MolForge

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Related Compounds

tert-butyl N-[3-(2-formyl-3,4,6-trimethoxy-5-methylphenyl)-1-oxo-1-[5,7,8-trimethoxy-6-methyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-2-yl]propan-2-yl]-N-methylcarbamate
CID 20617383
(1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
CID 91297257
(10S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
CID 59878455
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropanoic acid
CID 115112862
2-ethyl-3,5,6,8-tetramethoxy-7-methylnaphthalene-1,4-dione
CID 11638335
(6S,11aS)-6-(hydroxymethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 102577795
2-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)butan-1-one
CID 91748026
4-(2,3-dimethylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66069304
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 70514709
(2R,5S)-5-hydroxy-1-(4-hydroxy-2-methoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
CID 162884147
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 70514708
1-ethyl-5,7,8-trimethoxy-6-methyl-1,2,3,4-tetrahydroisoquinolin-4-ol
CID 20617277

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one?
The IUPAC name of (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one (CID 59878405) is (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one is CC[C@H]1c2c(OC)c(OC)c(C)c(OC)c2C(=O)CN1C(=O)[C@@H](C)Cc1c(CO)c(OC)c(OC)c(C)c1OC.
What is the InChIKey of (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one?
The InChIKey is SHPAZVQKCMOSIG-YWZLYKJASA-N. The full InChI is InChI=1S/C30H41NO9/c1-11-20-22-23(25(36-6)17(4)27(38-8)29(22)40-10)21(33)13-31(20)30(34)15(2)12-18-19(14-32)28(39-9)26(37-7)16(3)24(18)35-5/h15,20,32H,11-14H2,1-10H3/t15-,20-/m0/s1.
What are the key properties of (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one?
(1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one has a molecular weight of 559.66 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethyl-2-[(2S)-3-[2-(hydroxymethyl)-3,4,6-trimethoxy-5-methylphenyl]-2-methylpropanoyl]-5,7,8-trimethoxy-6-methyl-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 59878405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).