2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C16H19NO4 — CID 114824570

IUPAC2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC1CC(C(=O)N2CCc3ccc(C(=O)O)cc3C2)CO1
InChIInChI=1S/C16H19NO4/c1-10-6-14(9-21-10)15(18)17-5-4-11-2-3-12(16(19)20)7-13(11)8-17/h2-3,7,10,14H,4-6,8-9H2,1H3,(H,19,20)
InChIKeyIMJSRVYNDKIHHJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.69
Rot. Bonds2

About 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 114824570) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID114824570
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC1CC(C(=O)N2CCc3ccc(C(=O)O)cc3C2)CO1
InChIInChI=1S/C16H19NO4/c1-10-6-14(9-21-10)15(18)17-5-4-11-2-3-12(16(19)20)7-13(11)8-17/h2-3,7,10,14H,4-6,8-9H2,1H3,(H,19,20)
InChIKeyIMJSRVYNDKIHHJ-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 136556441
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-(5-methyloxolan-3-yl)methanone
CID 114824255
2-(2-methyloxolane-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997295
2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997148
2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120977420
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535121
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 166317438
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120689406
2-[(2-methylcyclopropyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999798
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 114824570) is 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is CC1CC(C(=O)N2CCc3ccc(C(=O)O)cc3C2)CO1.
What is the InChIKey of 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is IMJSRVYNDKIHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-6-14(9-21-10)15(18)17-5-4-11-2-3-12(16(19)20)7-13(11)8-17/h2-3,7,10,14H,4-6,8-9H2,1H3,(H,19,20).
What are the key properties of 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 114824570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).