1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C19H18N2O6 — CID 141315170

IUPAC1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESNC(=O)c1ccc(OCC(=O)O)c(C2c3ccccc3CCN2C(=O)O)c1
InChIInChI=1S/C19H18N2O6/c20-18(24)12-5-6-15(27-10-16(22)23)14(9-12)17-13-4-2-1-3-11(13)7-8-21(17)19(25)26/h1-6,9,17H,7-8,10H2,(H2,20,24)(H,22,23)(H,25,26)
InChIKeyRHGXREOWJBCFKV-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.87
Rot. Bonds5

About 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 141315170) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID141315170
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESNC(=O)c1ccc(OCC(=O)O)c(C2c3ccccc3CCN2C(=O)O)c1
InChIInChI=1S/C19H18N2O6/c20-18(24)12-5-6-15(27-10-16(22)23)14(9-12)17-13-4-2-1-3-11(13)7-8-21(17)19(25)26/h1-6,9,17H,7-8,10H2,(H2,20,24)(H,22,23)(H,25,26)
InChIKeyRHGXREOWJBCFKV-UHFFFAOYSA-N
XLogP1.87
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66654164
2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
CID 87091715
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66654165
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 141396371
2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387333
2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56599074
2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387594

Frequently Asked Questions

What is the IUPAC name of 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 141315170) is 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is NC(=O)c1ccc(OCC(=O)O)c(C2c3ccccc3CCN2C(=O)O)c1.
What is the InChIKey of 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is RHGXREOWJBCFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c20-18(24)12-5-6-15(27-10-16(22)23)14(9-12)17-13-4-2-1-3-11(13)7-8-21(17)19(25)26/h1-6,9,17H,7-8,10H2,(H2,20,24)(H,22,23)(H,25,26).
What are the key properties of 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 141315170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).