2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate

C30H31N3O4 — CID 10185237

IUPAC2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)N(CCOC(=O)Nc1ccnc3ccccc13)CC2
InChIInChI=1S/C30H31N3O4/c1-35-28-19-22-13-15-33(27(24(22)20-29(28)36-2)18-21-8-4-3-5-9-21)16-17-37-30(34)32-26-12-14-31-25-11-7-6-10-23(25)26/h3-12,14,19-20,27H,13,15-18H2,1-2H3,(H,31,32,34)
InChIKeyRYSGWIMZBGXPRI-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.64
Rot. Bonds8

About 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate

2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate (PubChem CID 10185237) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate.

Molecular Properties

Compound Name2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate
PubChem CID10185237
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)N(CCOC(=O)Nc1ccnc3ccccc13)CC2
InChIInChI=1S/C30H31N3O4/c1-35-28-19-22-13-15-33(27(24(22)20-29(28)36-2)18-21-8-4-3-5-9-21)16-17-37-30(34)32-26-12-14-31-25-11-7-6-10-23(25)26/h3-12,14,19-20,27H,13,15-18H2,1-2H3,(H,31,32,34)
InChIKeyRYSGWIMZBGXPRI-UHFFFAOYSA-N
XLogP5.64
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl N-quinolin-4-ylcarbamate
CID 10164729
1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea
CID 10302615
1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea
CID 22643342
1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10303848
N-benzyl-2-[6,7-dimethoxy-1-[(3-methoxy-4-propoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742707
N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742698
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 73292715
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596
N-benzyl-2-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742685
1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10280617
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(3-fluoropropoxy)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742619
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 22643354

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate?
The IUPAC name of 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate (CID 10185237) is 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate.
What is the SMILES notation for 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate?
The canonical SMILES for 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate is COc1cc2c(cc1OC)C(Cc1ccccc1)N(CCOC(=O)Nc1ccnc3ccccc13)CC2.
What is the InChIKey of 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate?
The InChIKey is RYSGWIMZBGXPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-35-28-19-22-13-15-33(27(24(22)20-29(28)36-2)18-21-8-4-3-5-9-21)16-17-37-30(34)32-26-12-14-31-25-11-7-6-10-23(25)26/h3-12,14,19-20,27H,13,15-18H2,1-2H3,(H,31,32,34).
What are the key properties of 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate?
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate has a molecular weight of 497.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate is sourced from PubChem (CID 10185237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).