methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate

C18H18N2O4 — CID 10268239

IUPACmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate
SMILESCOC(=O)c1ccc(OC(=O)NN2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O4/c1-23-17(21)14-6-8-16(9-7-14)24-18(22)19-20-11-10-13-4-2-3-5-15(13)12-20/h2-9H,10-12H2,1H3,(H,19,22)
InChIKeyYJSROUHGCVHCOH-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.53
Rot. Bonds3

About methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate

methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate (PubChem CID 10268239) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate
PubChem CID10268239
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate
SMILESCOC(=O)c1ccc(OC(=O)NN2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H18N2O4/c1-23-17(21)14-6-8-16(9-7-14)24-18(22)19-20-11-10-13-4-2-3-5-15(13)12-20/h2-9H,10-12H2,1H3,(H,19,22)
InChIKeyYJSROUHGCVHCOH-UHFFFAOYSA-N
XLogP2.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate?
The IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate (CID 10268239) is methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate?
The canonical SMILES for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate is COC(=O)c1ccc(OC(=O)NN2CCc3ccccc3C2)cc1.
What is the InChIKey of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate?
The InChIKey is YJSROUHGCVHCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-17(21)14-6-8-16(9-7-14)24-18(22)19-20-11-10-13-4-2-3-5-15(13)12-20/h2-9H,10-12H2,1H3,(H,19,22).
What are the key properties of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate?
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate has a molecular weight of 326.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylcarbamoyloxy)benzoate is sourced from PubChem (CID 10268239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).