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

C16H21NO5 — CID 75247838

IUPAC6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1)CC(C(=O)O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-9-10-5-6-12(21-4)7-11(10)8-13(17)14(18)19/h5-7,13H,8-9H2,1-4H3,(H,18,19)
InChIKeyFSVLPSYDKXIIMH-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.44
Rot. Bonds2

About 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 75247838) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID75247838
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1)CC(C(=O)O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-9-10-5-6-12(21-4)7-11(10)8-13(17)14(18)19/h5-7,13H,8-9H2,1-4H3,(H,18,19)
InChIKeyFSVLPSYDKXIIMH-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 160578521
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
[(3R)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 124635904
tert-butyl 3-[(3-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900995
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 59319324
tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980
ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 142038705
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 75247838) is 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1)CC(C(=O)O)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is FSVLPSYDKXIIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-9-10-5-6-12(21-4)7-11(10)8-13(17)14(18)19/h5-7,13H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 75247838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).