1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea

C33H38N4O6 — CID 10303848

IUPAC1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
SMILESCOc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CCN2CCNC(=O)Nc2ccnc3ccccc23)cc1OC
InChIInChI=1S/C33H38N4O6/c1-39-27-11-10-21(19-28(27)40-2)18-26-30-22(20-29(41-3)31(42-4)32(30)43-5)13-16-37(26)17-15-35-33(38)36-25-12-14-34-24-9-7-6-8-23(24)25/h6-12,14,19-20,26H,13,15-18H2,1-5H3,(H2,34,35,36,38)
InChIKeyDSWDMGXSJASKJF-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.24
Rot. Bonds11

About 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea

1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea (PubChem CID 10303848) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea.

Molecular Properties

Compound Name1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
PubChem CID10303848
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Name1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
SMILESCOc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CCN2CCNC(=O)Nc2ccnc3ccccc23)cc1OC
InChIInChI=1S/C33H38N4O6/c1-39-27-11-10-21(19-28(27)40-2)18-26-30-22(20-29(41-3)31(42-4)32(30)43-5)13-16-37(26)17-15-35-33(38)36-25-12-14-34-24-9-7-6-8-23(24)25/h6-12,14,19-20,26H,13,15-18H2,1-5H3,(H2,34,35,36,38)
InChIKeyDSWDMGXSJASKJF-UHFFFAOYSA-N
XLogP5.24
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea with MolForge

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Related Compounds

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-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10280617
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-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10281037
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate
CID 10185237
2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl N-quinolin-4-ylcarbamate
CID 10164729
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
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-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea
CID 142171138
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
The IUPAC name of 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) is 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea.
What is the SMILES notation for 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
The canonical SMILES for 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea is COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CCN2CCNC(=O)Nc2ccnc3ccccc23)cc1OC.
What is the InChIKey of 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
The InChIKey is DSWDMGXSJASKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-39-27-11-10-21(19-28(27)40-2)18-26-30-22(20-29(41-3)31(42-4)32(30)43-5)13-16-37(26)17-15-35-33(38)36-25-12-14-34-24-9-7-6-8-23(24)25/h6-12,14,19-20,26H,13,15-18H2,1-5H3,(H2,34,35,36,38).
What are the key properties of 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea has a molecular weight of 586.69 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea is sourced from PubChem (CID 10303848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).