5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid

C14H14N2O3 — CID 61397824

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3ccccc3C2)on1
InChIInChI=1S/C14H14N2O3/c17-14(18)13-7-12(19-15-13)9-16-6-5-10-3-1-2-4-11(10)8-16/h1-4,7H,5-6,8-9H2,(H,17,18)
InChIKeyWGXDSBZCVXTUOZ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.93
Rot. Bonds3

About 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 61397824) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID61397824
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CN2CCc3ccccc3C2)on1
InChIInChI=1S/C14H14N2O3/c17-14(18)13-7-12(19-15-13)9-16-6-5-10-3-1-2-4-11(10)8-16/h1-4,7H,5-6,8-9H2,(H,17,18)
InChIKeyWGXDSBZCVXTUOZ-UHFFFAOYSA-N
XLogP1.93
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-oxopiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397903
[(3S)-3-(diethylamino)pyrrolidin-1-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazol-3-yl]methanone
CID 95202918
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 56858114
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 31017135
5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 106670144
2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 146144628
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 26408757
5-[(3-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397934
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid
CID 117218050
5-(piperazin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397942
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 39159965
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397847

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid (CID 61397824) is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CN2CCc3ccccc3C2)on1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is WGXDSBZCVXTUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-14(18)13-7-12(19-15-13)9-16-6-5-10-3-1-2-4-11(10)8-16/h1-4,7H,5-6,8-9H2,(H,17,18).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid?
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).