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

C12H19N5O2 — CID 10214671

IUPAC6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid
SMILESO=C(O)C1CNC2CCC(Cc3nn[nH]n3)CC2C1
InChIInChI=1S/C12H19N5O2/c18-12(19)9-5-8-3-7(1-2-10(8)13-6-9)4-11-14-16-17-15-11/h7-10,13H,1-6H2,(H,18,19)(H,14,15,16,17)
InChIKeyNRSHJZDSGQJQRT-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-decahydroquinoline-3-carboxylic acid

6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid (PubChem CID 10214671) 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-decahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid
PubChem CID10214671
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-decahydroquinoline-3-carboxylic acid
SMILESO=C(O)C1CNC2CCC(Cc3nn[nH]n3)CC2C1
InChIInChI=1S/C12H19N5O2/c18-12(19)9-5-8-3-7(1-2-10(8)13-6-9)4-11-14-16-17-15-11/h7-10,13H,1-6H2,(H,18,19)(H,14,15,16,17)
InChIKeyNRSHJZDSGQJQRT-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

Analyze 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 19865460
(1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 10540645
(1R,4aR,8aR)-6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 101636296
(1S,4aS,8aS)-6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 101636297
(1R,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 101990758
(1S,4aS,6R,8aS)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 101990759
(1R,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 101990760
(1S,4aS,6S,8aS)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 101990761

Frequently Asked Questions

What is the IUPAC name of 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid?
The IUPAC name of 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid (CID 10214671) is 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid?
The canonical SMILES for 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid is O=C(O)C1CNC2CCC(Cc3nn[nH]n3)CC2C1.
What is the InChIKey of 6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid?
The InChIKey is NRSHJZDSGQJQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c18-12(19)9-5-8-3-7(1-2-10(8)13-6-9)4-11-14-16-17-15-11/h7-10,13H,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-decahydroquinoline-3-carboxylic acid?
6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-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-decahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 10214671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).