6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C19H19NO5 — CID 146564820

IUPAC6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C19H19NO5/c1-24-17-10-14-7-8-20(11-15(14)9-16(17)18(21)22)19(23)25-12-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,22)
InChIKeyHEDVNTPANVHARP-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.09
Rot. Bonds4

About 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 146564820) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID146564820
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C19H19NO5/c1-24-17-10-14-7-8-20(11-15(14)9-16(17)18(21)22)19(23)25-12-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,22)
InChIKeyHEDVNTPANVHARP-UHFFFAOYSA-N
XLogP3.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid 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

benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 171588134
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
benzyl 6-methoxy-7-[[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564784
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956831
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 171988343

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 146564820) is 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is COc1cc2c(cc1C(=O)O)CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is HEDVNTPANVHARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-17-10-14-7-8-20(11-15(14)9-16(17)18(21)22)19(23)25-12-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,22).
What are the key properties of 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 146564820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).