2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C13H15N5O2 — CID 107045032

IUPAC2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCn1nnc(CN2CCc3ccc(C(=O)O)cc3C2)n1
InChIInChI=1S/C13H15N5O2/c1-17-15-12(14-16-17)8-18-5-4-9-2-3-10(13(19)20)6-11(9)7-18/h2-3,6H,4-5,7-8H2,1H3,(H,19,20)
InChIKeyNGGWCVBNLCTXHZ-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.47
Rot. Bonds3

About 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 107045032) 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-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID107045032
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCn1nnc(CN2CCc3ccc(C(=O)O)cc3C2)n1
InChIInChI=1S/C13H15N5O2/c1-17-15-12(14-16-17)8-18-5-4-9-2-3-10(13(19)20)6-11(9)7-18/h2-3,6H,4-5,7-8H2,1H3,(H,19,20)
InChIKeyNGGWCVBNLCTXHZ-UHFFFAOYSA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 114528797
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 83172634
1-[(2-methyltetrazol-5-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 107043943
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107045044
1-[(2-methyltetrazol-5-yl)methyl]piperidin-4-one
CID 107043012
4-amino-3-[(2-methyltetrazol-5-yl)methoxy]benzoic acid
CID 107044786
2-[(1-propyltetrazol-5-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999992
4-methoxy-3-[(2-methyltetrazol-5-yl)methoxy]benzoic acid
CID 107040973
4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid
CID 107044224
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid
CID 107043710
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 107045032) is 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is Cn1nnc(CN2CCc3ccc(C(=O)O)cc3C2)n1.
What is the InChIKey of 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is NGGWCVBNLCTXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-17-15-12(14-16-17)8-18-5-4-9-2-3-10(13(19)20)6-11(9)7-18/h2-3,6H,4-5,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 0.47, 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-7-carboxylic acid is sourced from PubChem (CID 107045032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).