1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea

C32H36N4O5 — CID 10281037

IUPAC1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
SMILESCOc1ccc(OC)c(CC2c3c(OC)ccc(OC)c3CCN2CCNC(=O)Nc2ccnc3ccccc23)c1
InChIInChI=1S/C32H36N4O5/c1-38-22-9-10-28(39-2)21(19-22)20-27-31-24(29(40-3)11-12-30(31)41-4)14-17-36(27)18-16-34-32(37)35-26-13-15-33-25-8-6-5-7-23(25)26/h5-13,15,19,27H,14,16-18,20H2,1-4H3,(H2,33,34,35,37)
InChIKeyQUFCEURLAKMOKZ-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.23
Rot. Bonds10

About 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea

1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea (PubChem CID 10281037) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea.

Molecular Properties

Compound Name1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
PubChem CID10281037
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
SMILESCOc1ccc(OC)c(CC2c3c(OC)ccc(OC)c3CCN2CCNC(=O)Nc2ccnc3ccccc23)c1
InChIInChI=1S/C32H36N4O5/c1-38-22-9-10-28(39-2)21(19-22)20-27-31-24(29(40-3)11-12-30(31)41-4)14-17-36(27)18-16-34-32(37)35-26-13-15-33-25-8-6-5-7-23(25)26/h5-13,15,19,27H,14,16-18,20H2,1-4H3,(H2,33,34,35,37)
InChIKeyQUFCEURLAKMOKZ-UHFFFAOYSA-N
XLogP5.23
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10303848
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-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea
CID 10302615
1-(3-ethyl-4-methoxyphenyl)-3-quinolin-4-ylurea
CID 18475499
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
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-quinolin-5-ylacetamide
CID 34982278
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
1-(2,4-dimethoxyphenyl)-3-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]urea
CID 122280840
1-(2,4-dimethoxyphenyl)-3-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]urea
CID 90522902

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
The IUPAC name of 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea (CID 10281037) is 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea.
What is the SMILES notation for 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
The canonical SMILES for 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea is COc1ccc(OC)c(CC2c3c(OC)ccc(OC)c3CCN2CCNC(=O)Nc2ccnc3ccccc23)c1.
What is the InChIKey of 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
The InChIKey is QUFCEURLAKMOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-38-22-9-10-28(39-2)21(19-22)20-27-31-24(29(40-3)11-12-30(31)41-4)14-17-36(27)18-16-34-32(37)35-26-13-15-33-25-8-6-5-7-23(25)26/h5-13,15,19,27H,14,16-18,20H2,1-4H3,(H2,33,34,35,37).
What are the key properties of 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea?
1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea has a molecular weight of 556.66 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea is sourced from PubChem (CID 10281037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).