7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate

C21H26N2O5 — CID 158702967

IUPAC7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate
SMILESCOC(=O)NCCc1ccc(OC)cc1.COc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C11H15NO3.C10H11NO2/c1-14-10-5-3-9(4-6-10)7-8-12-11(13)15-2;1-13-8-3-2-7-4-5-11-10(12)9(7)6-8/h3-6H,7-8H2,1-2H3,(H,12,13);2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyIHTTXCPSOVIZJH-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.57
Rot. Bonds5

About 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate

7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate (PubChem CID 158702967) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Name7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate
PubChem CID158702967
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate
SMILESCOC(=O)NCCc1ccc(OC)cc1.COc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C11H15NO3.C10H11NO2/c1-14-10-5-3-9(4-6-10)7-8-12-11(13)15-2;1-13-8-3-2-7-4-5-11-10(12)9(7)6-8/h3-6H,7-8H2,1-2H3,(H,12,13);2-3,6H,4-5H2,1H3,(H,11,12)
InChIKeyIHTTXCPSOVIZJH-UHFFFAOYSA-N
XLogP2.57
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536176
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1-[2-(4-methoxyphenyl)ethyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590344
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CID 108977727
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CID 124626441
2,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 18189798
1-(cyclopentylidenemethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108913488
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
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CID 18088830
1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 90524964
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate?
The IUPAC name of 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate (CID 158702967) is 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate is COC(=O)NCCc1ccc(OC)cc1.COc1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate?
The InChIKey is IHTTXCPSOVIZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.C10H11NO2/c1-14-10-5-3-9(4-6-10)7-8-12-11(13)15-2;1-13-8-3-2-7-4-5-11-10(12)9(7)6-8/h3-6H,7-8H2,1-2H3,(H,12,13);2-3,6H,4-5H2,1H3,(H,11,12).
What are the key properties of 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate?
7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 158702967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).