(3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid

C13H21N5O2 — CID 177068671

IUPAC(3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid
SMILES[2H]C([2H])(C[C@H]1CC[C@@H]2[C@H](C1)C[C@@]([2H])(C(=O)O)NC2([2H])[2H])c1nn[nH]n1
InChIInChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1/i4D2,7D2,11D
InChIKeyZXFRFPSZAKNPQQ-FBFBIGRKSA-N
MW284.37 g/mol
LogP0.61
Rot. Bonds4

About (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid

(3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid (PubChem CID 177068671) has the molecular formula C13H21N5O2 and a molecular weight of 284.37 g/mol. Its IUPAC name is (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid
PubChem CID177068671
Molecular FormulaC13H21N5O2
Molecular Weight284.37 g/mol
Exact Mass284.20
IUPAC Name(3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid
SMILES[2H]C([2H])(C[C@H]1CC[C@@H]2[C@H](C1)C[C@@]([2H])(C(=O)O)NC2([2H])[2H])c1nn[nH]n1
InChIInChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1/i4D2,7D2,11D
InChIKeyZXFRFPSZAKNPQQ-FBFBIGRKSA-N
XLogP0.61
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid (CID 177068671) is (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid is [2H]C([2H])(C[C@H]1CC[C@@H]2[C@H](C1)C[C@@]([2H])(C(=O)O)NC2([2H])[2H])c1nn[nH]n1.
What is the InChIKey of (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
The InChIKey is ZXFRFPSZAKNPQQ-FBFBIGRKSA-N. The full InChI is InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1/i4D2,7D2,11D.
What are the key properties of (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid has a molecular weight of 284.37 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2,2-dideuterio-2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 177068671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).