2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C28H28N2O4 — CID 18505182

IUPAC2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)c1nc2ccc(COc3ccc4c(c3)C(C(=O)O)N(Cc3ccccc3)CC4)cc2o1
InChIInChI=1S/C28H28N2O4/c1-18(2)27-29-24-11-8-20(14-25(24)34-27)17-33-22-10-9-21-12-13-30(16-19-6-4-3-5-7-19)26(28(31)32)23(21)15-22/h3-11,14-15,18,26H,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyPKAOUFVQZYGVHZ-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.71
Rot. Bonds7

About 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 18505182) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID18505182
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)c1nc2ccc(COc3ccc4c(c3)C(C(=O)O)N(Cc3ccccc3)CC4)cc2o1
InChIInChI=1S/C28H28N2O4/c1-18(2)27-29-24-11-8-20(14-25(24)34-27)17-33-22-10-9-21-12-13-30(16-19-6-4-3-5-7-19)26(28(31)32)23(21)15-22/h3-11,14-15,18,26H,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyPKAOUFVQZYGVHZ-UHFFFAOYSA-N
XLogP5.71
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]aniline
CID 117098415
[4-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxymethyl]phenyl]methanamine
CID 117098416
[5-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42859718
5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 92987814
ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 70023419
2-hexyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505186
(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985264
(2R)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985263
2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid
CID 70024856
1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 71052926
2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93336049
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067481

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 18505182) is 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(C)c1nc2ccc(COc3ccc4c(c3)C(C(=O)O)N(Cc3ccccc3)CC4)cc2o1.
What is the InChIKey of 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is PKAOUFVQZYGVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-18(2)27-29-24-11-8-20(14-25(24)34-27)17-33-22-10-9-21-12-13-30(16-19-6-4-3-5-7-19)26(28(31)32)23(21)15-22/h3-11,14-15,18,26H,12-13,16-17H2,1-2H3,(H,31,32).
What are the key properties of 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[(2-propan-2-yl-1,3-benzoxazol-6-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 18505182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).