2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

C23H27NO5 — CID 171588134

IUPAC2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(cc1CO)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-21(26)20-12-18-13-24(10-9-17(18)11-19(20)14-25)22(27)28-15-16-7-5-4-6-8-16/h4-8,11-12,25H,9-10,13-15H2,1-3H3
InChIKeyBBLHQHXPTMFEAZ-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.83
Rot. Bonds4

About 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (PubChem CID 171588134) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
PubChem CID171588134
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(cc1CO)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-21(26)20-12-18-13-24(10-9-17(18)11-19(20)14-25)22(27)28-15-16-7-5-4-6-8-16/h4-8,11-12,25H,9-10,13-15H2,1-3H3
InChIKeyBBLHQHXPTMFEAZ-UHFFFAOYSA-N
XLogP3.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate 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

2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 176770585
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The IUPAC name of 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (CID 171588134) is 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The canonical SMILES for 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is CC(C)(C)OC(=O)c1cc2c(cc1CO)CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The InChIKey is BBLHQHXPTMFEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-23(2,3)29-21(26)20-12-18-13-24(10-9-17(18)11-19(20)14-25)22(27)28-15-16-7-5-4-6-8-16/h4-8,11-12,25H,9-10,13-15H2,1-3H3.
What are the key properties of 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is sourced from PubChem (CID 171588134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).