methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate

C36H43N5O6 — CID 162430775

IUPACmethyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cnc2ncc(/C=C/C3c4cc(OC)c(OCc5ccccc5)cc4CCN3CCCN(C)C(=O)OC(C)(C)C)n2c1
InChIInChI=1S/C36H43N5O6/c1-36(2,3)47-35(43)39(4)16-10-17-40-18-15-26-19-32(46-24-25-11-8-7-9-12-25)31(44-5)20-29(26)30(40)14-13-28-22-38-34-37-21-27(23-41(28)34)33(42)45-6/h7-9,11-14,19-23,30H,10,15-18,24H2,1-6H3/b14-13+
InChIKeyCZRJAAPCYSMWEA-BUHFOSPRSA-N
MW641.77 g/mol
LogP5.97
Rot. Bonds11

About methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate

methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 162430775) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate
PubChem CID162430775
Molecular FormulaC36H43N5O6
Molecular Weight641.77 g/mol
Exact Mass641.32
IUPAC Namemethyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cnc2ncc(/C=C/C3c4cc(OC)c(OCc5ccccc5)cc4CCN3CCCN(C)C(=O)OC(C)(C)C)n2c1
InChIInChI=1S/C36H43N5O6/c1-36(2,3)47-35(43)39(4)16-10-17-40-18-15-26-19-32(46-24-25-11-8-7-9-12-25)31(44-5)20-29(26)30(40)14-13-28-22-38-34-37-21-27(23-41(28)34)33(42)45-6/h7-9,11-14,19-23,30H,10,15-18,24H2,1-6H3/b14-13+
InChIKeyCZRJAAPCYSMWEA-BUHFOSPRSA-N
XLogP5.97
TPSA107.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate
CID 162430720
7-methoxy-6-phenylmethoxy-1-[(E)-2-[6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 167345998
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
1-[(E)-2-imidazo[1,2-a]pyrimidin-3-ylethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 167346053
tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]propyl]-N-methylcarbamate
CID 162430744
tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952659
methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
CID 71538521
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942
7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline;7-methoxy-1-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 158490257
(12-chloro-3,10-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzoate
CID 68952336
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate (CID 162430775) is methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate is COC(=O)c1cnc2ncc(/C=C/C3c4cc(OC)c(OCc5ccccc5)cc4CCN3CCCN(C)C(=O)OC(C)(C)C)n2c1.
What is the InChIKey of methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is CZRJAAPCYSMWEA-BUHFOSPRSA-N. The full InChI is InChI=1S/C36H43N5O6/c1-36(2,3)47-35(43)39(4)16-10-17-40-18-15-26-19-32(46-24-25-11-8-7-9-12-25)31(44-5)20-29(26)30(40)14-13-28-22-38-34-37-21-27(23-41(28)34)33(42)45-6/h7-9,11-14,19-23,30H,10,15-18,24H2,1-6H3/b14-13+.
What are the key properties of methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate?
methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 641.77 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-2-[7-methoxy-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethenyl]imidazo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 162430775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).