methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate

C26H26N2O5 — CID 42691603

IUPACmethyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1
InChIInChI=1S/C26H26N2O5/c1-31-22-15-18-13-14-28(26(30)27-21-12-8-7-11-19(21)25(29)33-3)24(17-9-5-4-6-10-17)20(18)16-23(22)32-2/h4-12,15-16,24H,13-14H2,1-3H3,(H,27,30)
InChIKeyRHYRRBMVLXBXCQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.67
Rot. Bonds5

About methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate

methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate (PubChem CID 42691603) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
PubChem CID42691603
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namemethyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1
InChIInChI=1S/C26H26N2O5/c1-31-22-15-18-13-14-28(26(30)27-21-12-8-7-11-19(21)25(29)33-3)24(17-9-5-4-6-10-17)20(18)16-23(22)32-2/h4-12,15-16,24H,13-14H2,1-3H3,(H,27,30)
InChIKeyRHYRRBMVLXBXCQ-UHFFFAOYSA-N
XLogP4.67
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92773263
(1R)-N-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772045
methyl 2-[[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 46095912
methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92819038
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92541937
(1R)-6,7-dimethoxy-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 27868961
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(1R)-6,7-dimethoxy-1-phenyl-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40792766
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
(1R)-N-(benzenesulfonyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40836140
(2S)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 8016370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate (CID 42691603) is methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1.
What is the InChIKey of methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate?
The InChIKey is RHYRRBMVLXBXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-31-22-15-18-13-14-28(26(30)27-21-12-8-7-11-19(21)25(29)33-3)24(17-9-5-4-6-10-17)20(18)16-23(22)32-2/h4-12,15-16,24H,13-14H2,1-3H3,(H,27,30).
What are the key properties of methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate?
methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate has a molecular weight of 446.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate is sourced from PubChem (CID 42691603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).