methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate

C26H26N2O3 — CID 1321107

IUPACmethyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C26H26N2O3/c1-18-7-10-22(26(30)31-2)15-24(18)27-25(29)21-11-8-19(9-12-21)16-28-14-13-20-5-3-4-6-23(20)17-28/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,29)
InChIKeyOWPRFPQPQRTAEZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.59
Rot. Bonds5

About methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate

methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate (PubChem CID 1321107) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate
PubChem CID1321107
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Namemethyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C26H26N2O3/c1-18-7-10-22(26(30)31-2)15-24(18)27-25(29)21-11-8-19(9-12-21)16-28-14-13-20-5-3-4-6-23(20)17-28/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,29)
InChIKeyOWPRFPQPQRTAEZ-UHFFFAOYSA-N
XLogP4.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate
CID 668465
Ethyl 9-oxo-9,10-dihydroacridine-3-carboxylate
CID 23648230
Methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1475138
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637
3-[(4-Biphenylylcarbonyl)amino]-2-methylbenzoic acid
CID 2953735
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 4034846
N-(2,5-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005347
Methyl 3-(3-phenylpropanoylamino)benzoate
CID 2072960
8-Fluoro-6-oxo-5,6-dihydro-phenanthridine-3-carboxylic acid methyl ester
CID 9878580
3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 10874762
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid methyl ester
CID 10939698
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11763035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate (CID 1321107) is methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate?
The InChIKey is OWPRFPQPQRTAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-18-7-10-22(26(30)31-2)15-24(18)27-25(29)21-11-8-19(9-12-21)16-28-14-13-20-5-3-4-6-23(20)17-28/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,29).
What are the key properties of methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate?
methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate has a molecular weight of 414.51 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 1321107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).