1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C13H21N5O2 — CID 107044989

IUPAC1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCn1nnc(CN2C(C(=O)O)CCC3CCCCC32)n1
InChIInChI=1S/C13H21N5O2/c1-17-15-12(14-16-17)8-18-10-5-3-2-4-9(10)6-7-11(18)13(19)20/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyHVCWVYXVGDMKNL-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.82
Rot. Bonds3

About 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 107044989) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID107044989
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCn1nnc(CN2C(C(=O)O)CCC3CCCCC32)n1
InChIInChI=1S/C13H21N5O2/c1-17-15-12(14-16-17)8-18-10-5-3-2-4-9(10)6-7-11(18)13(19)20/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyHVCWVYXVGDMKNL-UHFFFAOYSA-N
XLogP0.82
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-(2-ethylsulfonylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469730
1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 102845160
1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 102877534
1-[2-(dimethylamino)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470128
1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469520
1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471132
1-[(5-methylfuran-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471331
1-(4,4,4-trifluorobutyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 115514697
1-[2-(trifluoromethoxy)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471734
1-cycloheptyl-2-(2-methyltetrazol-5-yl)ethanone
CID 107047149

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 107044989) is 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is Cn1nnc(CN2C(C(=O)O)CCC3CCCCC32)n1.
What is the InChIKey of 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is HVCWVYXVGDMKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-17-15-12(14-16-17)8-18-10-5-3-2-4-9(10)6-7-11(18)13(19)20/h9-11H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 107044989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).