methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate

C38H34N6O5 — CID 162669273

IUPACmethyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C38H34N6O5/c1-47-35-19-26-16-17-43(22-28(26)20-36(35)48-2)21-24-8-12-29(13-9-24)44-23-34(41-42-44)27-10-14-30(38(46)49-3)33(18-27)40-37(45)32-15-11-25-6-4-5-7-31(25)39-32/h4-15,18-20,23H,16-17,21-22H2,1-3H3,(H,40,45)
InChIKeyFYCAGRIEHSHDTM-UHFFFAOYSA-N
MW654.73 g/mol
LogP6.10
Rot. Bonds9

About methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate

methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate (PubChem CID 162669273) has the molecular formula C38H34N6O5 and a molecular weight of 654.73 g/mol. Its IUPAC name is methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate
PubChem CID162669273
Molecular FormulaC38H34N6O5
Molecular Weight654.73 g/mol
Exact Mass654.26
IUPAC Namemethyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C38H34N6O5/c1-47-35-19-26-16-17-43(22-28(26)20-36(35)48-2)21-24-8-12-29(13-9-24)44-23-34(41-42-44)27-10-14-30(38(46)49-3)33(18-27)40-37(45)32-15-11-25-6-4-5-7-31(25)39-32/h4-15,18-20,23H,16-17,21-22H2,1-3H3,(H,40,45)
InChIKeyFYCAGRIEHSHDTM-UHFFFAOYSA-N
XLogP6.10
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate with MolForge

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Related Compounds

N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide
CID 162661223
4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 54581538
N-[4,5-dimethoxy-2-(quinoline-2-carbonylamino)phenyl]quinoline-2-carboxamide
CID 91594053
N-(5-imidazo[1,2-a]pyridin-2-yl-2-methoxyphenyl)quinoline-2-carboxamide
CID 122323135
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-2-carboxamide
CID 55663087
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 90704573
1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide
CID 87008701
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 16547130
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
N-(5-chloro-2-methoxyphenyl)quinoline-2-carboxamide
CID 2111763

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate?
The IUPAC name of methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate (CID 162669273) is methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate is COC(=O)c1ccc(-c2cn(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate?
The InChIKey is FYCAGRIEHSHDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O5/c1-47-35-19-26-16-17-43(22-28(26)20-36(35)48-2)21-24-8-12-29(13-9-24)44-23-34(41-42-44)27-10-14-30(38(46)49-3)33(18-27)40-37(45)32-15-11-25-6-4-5-7-31(25)39-32/h4-15,18-20,23H,16-17,21-22H2,1-3H3,(H,40,45).
What are the key properties of methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate?
methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate has a molecular weight of 654.73 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate is sourced from PubChem (CID 162669273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).