[2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate

C19H23N3O5S — CID 73212825

IUPAC[2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cccc(NC(C)=O)c1)C2
InChIInChI=1S/C19H23N3O5S/c1-13(23)21-17-5-3-4-14(8-17)11-22-7-6-15-9-19(27-28(20,24)25)18(26-2)10-16(15)12-22/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,21,23)(H2,20,24,25)
InChIKeyZCFMAIZGOMUWRX-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.79
Rot. Bonds6

About [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate

[2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate (PubChem CID 73212825) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate.

Molecular Properties

Compound Name[2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
PubChem CID73212825
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name[2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
SMILESCOc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cccc(NC(C)=O)c1)C2
InChIInChI=1S/C19H23N3O5S/c1-13(23)21-17-5-3-4-14(8-17)11-22-7-6-15-9-19(27-28(20,24)25)18(26-2)10-16(15)12-22/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,21,23)(H2,20,24,25)
InChIKeyZCFMAIZGOMUWRX-UHFFFAOYSA-N
XLogP1.79
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2,5-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
CID 73212908
6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 11213509
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
N-[3-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109031226
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86902355
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
CID 20646964
N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 90704573
N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]phenyl]acetamide
CID 141275639
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]urea
CID 26284086

Frequently Asked Questions

What is the IUPAC name of [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
The IUPAC name of [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate (CID 73212825) is [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate.
What is the SMILES notation for [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
The canonical SMILES for [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate is COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cccc(NC(C)=O)c1)C2.
What is the InChIKey of [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
The InChIKey is ZCFMAIZGOMUWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-13(23)21-17-5-3-4-14(8-17)11-22-7-6-15-9-19(27-28(20,24)25)18(26-2)10-16(15)12-22/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,21,23)(H2,20,24,25).
What are the key properties of [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate?
[2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate has a molecular weight of 405.48 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-acetamidophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate is sourced from PubChem (CID 73212825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).