[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate

C29H28N2O8 — CID 71491496

IUPAC[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate
SMILESCOc1ccc2c(c1OC(=O)NCc1ccccc1)C(=O)O[C@@H]2C1c2c(cc3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C29H28N2O8/c1-31-12-11-17-13-20-26(37-15-36-20)27(35-3)21(17)23(31)24-18-9-10-19(34-2)25(22(18)28(32)38-24)39-29(33)30-14-16-7-5-4-6-8-16/h4-10,13,23-24H,11-12,14-15H2,1-3H3,(H,30,33)/t23?,24-/m0/s1
InChIKeyTWTZEIDGHGRPNW-CGAIIQECSA-N
MW532.55 g/mol
LogP4.16
Rot. Bonds6

About [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate

[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate (PubChem CID 71491496) has the molecular formula C29H28N2O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate
PubChem CID71491496
Molecular FormulaC29H28N2O8
Molecular Weight532.55 g/mol
Exact Mass532.18
IUPAC Name[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate
SMILESCOc1ccc2c(c1OC(=O)NCc1ccccc1)C(=O)O[C@@H]2C1c2c(cc3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C29H28N2O8/c1-31-12-11-17-13-20-26(37-15-36-20)27(35-3)21(17)23(31)24-18-9-10-19(34-2)25(22(18)28(32)38-24)39-29(33)30-14-16-7-5-4-6-8-16/h4-10,13,23-24H,11-12,14-15H2,1-3H3,(H,30,33)/t23?,24-/m0/s1
InChIKeyTWTZEIDGHGRPNW-CGAIIQECSA-N
XLogP4.16
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate with MolForge

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Related Compounds

[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-ethylcarbamate
CID 71491541
acetic acid;(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 174998224
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;hydrobromide
CID 175174260
6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;hydron;chloride
CID 657273
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;methylsulfinylmethane
CID 67557063
(3R)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-7-methyl-3H-2-benzofuran-1-one
CID 59991422
(3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 11466969
6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
CID 18728260
[(1S)-1-[(5R)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5-methoxy-3-oxo-1H-2-benzofuran-4-yl] N-ethylcarbamate
CID 118728105
CID 158150328
CID 158150328
7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 91617359
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 122183233

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate?
The IUPAC name of [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate (CID 71491496) is [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate.
What is the SMILES notation for [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate?
The canonical SMILES for [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate is COc1ccc2c(c1OC(=O)NCc1ccccc1)C(=O)O[C@@H]2C1c2c(cc3c(c2OC)OCO3)CCN1C.
What is the InChIKey of [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate?
The InChIKey is TWTZEIDGHGRPNW-CGAIIQECSA-N. The full InChI is InChI=1S/C29H28N2O8/c1-31-12-11-17-13-20-26(37-15-36-20)27(35-3)21(17)23(31)24-18-9-10-19(34-2)25(22(18)28(32)38-24)39-29(33)30-14-16-7-5-4-6-8-16/h4-10,13,23-24H,11-12,14-15H2,1-3H3,(H,30,33)/t23?,24-/m0/s1.
What are the key properties of [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate?
[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate has a molecular weight of 532.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate is sourced from PubChem (CID 71491496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).