2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H19NO4 — CID 104557235

IUPAC2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CCCO1
InChIInChI=1S/C16H19NO4/c1-16(7-3-9-21-16)15(20)17-8-6-12-11(10-17)4-2-5-13(12)14(18)19/h2,4-5H,3,6-10H2,1H3,(H,18,19)
InChIKeyLUJSQKOWMWXSNV-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.84
Rot. Bonds2

About 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104557235) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104557235
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CCCO1
InChIInChI=1S/C16H19NO4/c1-16(7-3-9-21-16)15(20)17-8-6-12-11(10-17)4-2-5-13(12)14(18)19/h2,4-5H,3,6-10H2,1H3,(H,18,19)
InChIKeyLUJSQKOWMWXSNV-UHFFFAOYSA-N
XLogP1.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104855979
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114819193
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474
2-hydroxy-3-[(2-methyloxolane-2-carbonyl)amino]benzoic acid
CID 113458391
2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557339
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104557235) is 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CCCO1.
What is the InChIKey of 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is LUJSQKOWMWXSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(7-3-9-21-16)15(20)17-8-6-12-11(10-17)4-2-5-13(12)14(18)19/h2,4-5H,3,6-10H2,1H3,(H,18,19).
What are the key properties of 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104557235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).