(3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H23N5O3 — CID 120681549

IUPAC(3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCn1c(=O)c2ccccc2n2c(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)nnc12
InChIInChI=1S/C20H23N5O3/c1-2-24-17(26)14-7-3-4-8-15(14)25-16(21-22-19(24)25)11-23-10-13-6-5-9-20(13,12-23)18(27)28/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,27,28)/t13-,20+/m0/s1
InChIKeyUNPXFCLHXCEACO-RNODOKPDSA-N
MW381.44 g/mol
LogP1.75
Rot. Bonds4

About (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120681549) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120681549
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCn1c(=O)c2ccccc2n2c(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)nnc12
InChIInChI=1S/C20H23N5O3/c1-2-24-17(26)14-7-3-4-8-15(14)25-16(21-22-19(24)25)11-23-10-13-6-5-9-20(13,12-23)18(27)28/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,27,28)/t13-,20+/m0/s1
InChIKeyUNPXFCLHXCEACO-RNODOKPDSA-N
XLogP1.75
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

4-ethyl-1-[(3-hydroxypiperidin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 110879145
1-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 120775237
4-ethyl-1-[[3-(methylamino)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 119919143
4-ethyl-1-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78836483
3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 38773084
4-ethyl-1-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78814768
1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39975394
2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 34916791
4-ethyl-1-[(4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 127410058
1-[[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86879443
1-[(3-acetylphenoxy)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 34061650
4-ethyl-1-[[(2S)-2-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 129488496

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120681549) is (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCn1c(=O)c2ccccc2n2c(CN3C[C@@H]4CCC[C@@]4(C(=O)O)C3)nnc12.
What is the InChIKey of (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is UNPXFCLHXCEACO-RNODOKPDSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-2-24-17(26)14-7-3-4-8-15(14)25-16(21-22-19(24)25)11-23-10-13-6-5-9-20(13,12-23)18(27)28/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,27,28)/t13-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 381.44 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120681549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).