6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid

C12H19N5O2 — CID 19865460

IUPAC6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1NCCC2CC(Cc3nn[nH]n3)CCC21
InChIInChI=1S/C12H19N5O2/c18-12(19)11-9-2-1-7(5-8(9)3-4-13-11)6-10-14-16-17-15-10/h7-9,11,13H,1-6H2,(H,18,19)(H,14,15,16,17)
InChIKeyZWPWNVRNOGVUQM-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.22
Rot. Bonds3

About 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid

6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid (PubChem CID 19865460) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
PubChem CID19865460
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1NCCC2CC(Cc3nn[nH]n3)CCC21
InChIInChI=1S/C12H19N5O2/c18-12(19)11-9-2-1-7(5-8(9)3-4-13-11)6-10-14-16-17-15-10/h7-9,11,13H,1-6H2,(H,18,19)(H,14,15,16,17)
InChIKeyZWPWNVRNOGVUQM-UHFFFAOYSA-N
XLogP0.22
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid (CID 19865460) is 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid is O=C(O)C1NCCC2CC(Cc3nn[nH]n3)CCC21.
What is the InChIKey of 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid?
The InChIKey is ZWPWNVRNOGVUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c18-12(19)11-9-2-1-7(5-8(9)3-4-13-11)6-10-14-16-17-15-10/h7-9,11,13H,1-6H2,(H,18,19)(H,14,15,16,17).
What are the key properties of 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid?
6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid has a molecular weight of 265.32 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 19865460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).