ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C18H23N5O3 — CID 154821317

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(Cc3cc(=O)n4[nH]cnc4n3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C18H23N5O3/c1-3-26-17(25)16-11(2)4-5-12-7-22(9-14(12)16)8-13-6-15(24)23-18(21-13)19-10-20-23/h4-6,10-12,14,16H,3,7-9H2,1-2H3,(H,19,20,21)/t11-,12-,14-,16-/m0/s1
InChIKeyYFDQHJWPVBMWGO-DUPGQFARSA-N
MW357.41 g/mol
LogP0.85
Rot. Bonds4

About ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154821317) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154821317
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(Cc3cc(=O)n4[nH]cnc4n3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C18H23N5O3/c1-3-26-17(25)16-11(2)4-5-12-7-22(9-14(12)16)8-13-6-15(24)23-18(21-13)19-10-20-23/h4-6,10-12,14,16H,3,7-9H2,1-2H3,(H,19,20,21)/t11-,12-,14-,16-/m0/s1
InChIKeyYFDQHJWPVBMWGO-DUPGQFARSA-N
XLogP0.85
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate with MolForge

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Related Compounds

ethyl (3aR,4R,5S,7aR)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154818122
5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 106672454
ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155499597
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 79993847
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 113282380
ethyl (3aR,4R,5S,7aR)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154816229
ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155919294
5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 62022341
ethyl 2-[ethyl-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]amino]acetate
CID 62026759
methyl (2R)-1-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]piperidine-2-carboxylate
CID 115537833
ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate
CID 154822713
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid
CID 155940147

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154821317) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(Cc3cc(=O)n4[nH]cnc4n3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is YFDQHJWPVBMWGO-DUPGQFARSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-26-17(25)16-11(2)4-5-12-7-22(9-14(12)16)8-13-6-15(24)23-18(21-13)19-10-20-23/h4-6,10-12,14,16H,3,7-9H2,1-2H3,(H,19,20,21)/t11-,12-,14-,16-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154821317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).