2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C13H15N5O2 — CID 107044914

IUPAC2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1nnc(CN2Cc3ccccc3CC2C(=O)O)n1
InChIInChI=1S/C13H15N5O2/c1-17-15-12(14-16-17)8-18-7-10-5-3-2-4-9(10)6-11(18)13(19)20/h2-5,11H,6-8H2,1H3,(H,19,20)
InChIKeyLYEGBIDJJAXIPG-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.22
Rot. Bonds3

About 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 107044914) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID107044914
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1nnc(CN2Cc3ccccc3CC2C(=O)O)n1
InChIInChI=1S/C13H15N5O2/c1-17-15-12(14-16-17)8-18-7-10-5-3-2-4-9(10)6-11(18)13(19)20/h2-5,11H,6-8H2,1H3,(H,19,20)
InChIKeyLYEGBIDJJAXIPG-UHFFFAOYSA-N
XLogP0.22
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 154869204
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875200
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895930
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875526
(3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896004
2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77094995

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 107044914) is 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cn1nnc(CN2Cc3ccccc3CC2C(=O)O)n1.
What is the InChIKey of 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LYEGBIDJJAXIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-17-15-12(14-16-17)8-18-7-10-5-3-2-4-9(10)6-11(18)13(19)20/h2-5,11H,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 107044914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).