5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C16H21NO5 — CID 154867968

IUPAC5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-10-12(9-17)11(14(18)19)5-6-13(10)21-4/h5-6H,7-9H2,1-4H3,(H,18,19)
InChIKeyWABJHSKPXZMXQC-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.69
Rot. Bonds2

About 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 154867968) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID154867968
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-10-12(9-17)11(14(18)19)5-6-13(10)21-4/h5-6H,7-9H2,1-4H3,(H,18,19)
InChIKeyWABJHSKPXZMXQC-UHFFFAOYSA-N
XLogP2.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 8-O-methyl 5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 140721835
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 3-methoxy-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate
CID 162360762
tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 163411878
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
2-methoxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 167476434
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
tert-butyl 6,8-dimethyl-5-oxo-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 168925701
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 154867968) is 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is COc1ccc(C(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is WABJHSKPXZMXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-7-10-12(9-17)11(14(18)19)5-6-13(10)21-4/h5-6H,7-9H2,1-4H3,(H,18,19).
What are the key properties of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 154867968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).