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

C41H52N2O12 — CID 20617383

IUPACtert-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
SMILESCOc1c(C)c(OC)c(OC)c(C=O)c1CC(C(=O)N1CC(=O)c2c(OC)c(C)c(OC)c(OC)c2C1COCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H52N2O12/c1-23-33(48-7)26(27(20-44)37(52-11)35(23)50-9)18-28(42(6)40(47)55-41(3,4)5)39(46)43-19-30(45)32-31(29(43)22-54-21-25-16-14-13-15-17-25)38(53-12)36(51-10)24(2)34(32)49-8/h13-17,20,28-29H,18-19,21-22H2,1-12H3
InChIKeyLXARZLPMNZFAHV-UHFFFAOYSA-N
MW764.87 g/mol
LogP5.93
Rot. Bonds15

About 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

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 (PubChem CID 20617383) has the molecular formula C41H52N2O12 and a molecular weight of 764.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID20617383
Molecular FormulaC41H52N2O12
Molecular Weight764.87 g/mol
Exact Mass764.35
IUPAC Nametert-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
SMILESCOc1c(C)c(OC)c(OC)c(C=O)c1CC(C(=O)N1CC(=O)c2c(OC)c(C)c(OC)c(OC)c2C1COCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H52N2O12/c1-23-33(48-7)26(27(20-44)37(52-11)35(23)50-9)18-28(42(6)40(47)55-41(3,4)5)39(46)43-19-30(45)32-31(29(43)22-54-21-25-16-14-13-15-17-25)38(53-12)36(51-10)24(2)34(32)49-8/h13-17,20,28-29H,18-19,21-22H2,1-12H3
InChIKeyLXARZLPMNZFAHV-UHFFFAOYSA-N
XLogP5.93
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(1S,2R,10R)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 91212920
5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 20617328
(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
(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11192484
tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate
CID 11714606
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789
propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate
CID 102169068
tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 57146693
tert-butyl N-(2-oxoethyl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 57003733
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 173249573
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(C)c(OC)c(OC)c(C=O)c1CC(C(=O)N1CC(=O)c2c(OC)c(C)c(OC)c(OC)c2C1COCc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LXARZLPMNZFAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2O12/c1-23-33(48-7)26(27(20-44)37(52-11)35(23)50-9)18-28(42(6)40(47)55-41(3,4)5)39(46)43-19-30(45)32-31(29(43)22-54-21-25-16-14-13-15-17-25)38(53-12)36(51-10)24(2)34(32)49-8/h13-17,20,28-29H,18-19,21-22H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 764.87 g/mol, XLogP of 5.93, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20617383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).