(3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C15H22N4O2 — CID 122063194

IUPAC(3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCc1nnc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1CC
InChIInChI=1S/C15H22N4O2/c1-3-11-12(4-2)17-18-14(16-11)19-8-10-6-5-7-15(10,9-19)13(20)21/h10H,3-9H2,1-2H3,(H,20,21)/t10-,15+/m0/s1
InChIKeyANPSFNAPIVWVSV-ZUZCIYMTSA-N
MW290.37 g/mol
LogP1.69
Rot. Bonds4

About (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063194) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063194
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name(3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCc1nnc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1CC
InChIInChI=1S/C15H22N4O2/c1-3-11-12(4-2)17-18-14(16-11)19-8-10-6-5-7-15(10,9-19)13(20)21/h10H,3-9H2,1-2H3,(H,20,21)/t10-,15+/m0/s1
InChIKeyANPSFNAPIVWVSV-ZUZCIYMTSA-N
XLogP1.69
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063286
(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063579
(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063064
(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063268
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063245
(3aS,6aR)-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088047
(3R)-1-(5,6-diethyl-1,2,4-triazin-3-yl)pyrrolidin-3-ol
CID 105363184
(3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 138051627
(3aS,6aR)-2-(2-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191
3-[1-(5,6-diethyl-1,2,4-triazin-3-yl)piperidin-4-yl]propanoic acid
CID 105362083
(3aS,6aR)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014850
(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063260

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063194) is (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCc1nnc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1CC.
What is the InChIKey of (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ANPSFNAPIVWVSV-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-11-12(4-2)17-18-14(16-11)19-8-10-6-5-7-15(10,9-19)13(20)21/h10H,3-9H2,1-2H3,(H,20,21)/t10-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 290.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).