prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H48N2O13 — CID 73064159

IUPACprop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1C(COC(C)=O)Cc2cc(C)c(OC)c(OCC=C)c2C1C(CO)NC(C(=O)OCC)c1cc(OCOC)c(C)c2c1OCO2
InChIInChI=1S/C37H48N2O13/c1-9-12-47-35-29-24(14-21(4)32(35)45-8)15-25(18-49-23(6)41)39(37(43)48-13-10-2)31(29)27(17-40)38-30(36(42)46-11-3)26-16-28(50-19-44-7)22(5)33-34(26)52-20-51-33/h9-10,14,16,25,27,30-31,38,40H,1-2,11-13,15,17-20H2,3-8H3
InChIKeyZQZKUMYJGHQVQV-UHFFFAOYSA-N
MW728.79 g/mol
LogP4.00
Rot. Bonds18

About prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 73064159) has the molecular formula C37H48N2O13 and a molecular weight of 728.79 g/mol. Its IUPAC name is prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID73064159
Molecular FormulaC37H48N2O13
Molecular Weight728.79 g/mol
Exact Mass728.32
IUPAC Nameprop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1C(COC(C)=O)Cc2cc(C)c(OC)c(OCC=C)c2C1C(CO)NC(C(=O)OCC)c1cc(OCOC)c(C)c2c1OCO2
InChIInChI=1S/C37H48N2O13/c1-9-12-47-35-29-24(14-21(4)32(35)45-8)15-25(18-49-23(6)41)39(37(43)48-13-10-2)31(29)27(17-40)38-30(36(42)46-11-3)26-16-28(50-19-44-7)22(5)33-34(26)52-20-51-33/h9-10,14,16,25,27,30-31,38,40H,1-2,11-13,15,17-20H2,3-8H3
InChIKeyZQZKUMYJGHQVQV-UHFFFAOYSA-N
XLogP4.00
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.79
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 73064159) is prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCOC(=O)N1C(COC(C)=O)Cc2cc(C)c(OC)c(OCC=C)c2C1C(CO)NC(C(=O)OCC)c1cc(OCOC)c(C)c2c1OCO2.
What is the InChIKey of prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZQZKUMYJGHQVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O13/c1-9-12-47-35-29-24(14-21(4)32(35)45-8)15-25(18-49-23(6)41)39(37(43)48-13-10-2)31(29)27(17-40)38-30(36(42)46-11-3)26-16-28(50-19-44-7)22(5)33-34(26)52-20-51-33/h9-10,14,16,25,27,30-31,38,40H,1-2,11-13,15,17-20H2,3-8H3.
What are the key properties of prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 728.79 g/mol, XLogP of 4.00, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(acetyloxymethyl)-1-[1-[[2-ethoxy-1-[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]-2-oxoethyl]amino]-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 73064159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).