[(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate

C23H23ClN4O6 — CID 135876082

IUPAC[(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
SMILESC[C@@]12OC(c3ccc(Cl)cc3)O[C@@H]1[C@@H](COC(=O)C1CC1)O[C@H]2c1ccc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C23H23ClN4O6/c1-23-17(14-8-9-15-19(29)26-22(25)27-28(14)15)32-16(10-31-20(30)11-2-3-11)18(23)33-21(34-23)12-4-6-13(24)7-5-12/h4-9,11,16-18,21H,2-3,10H2,1H3,(H3,25,26,27,29)/t16-,17+,18-,21?,23+/m1/s1
InChIKeyBDTFGUWUTNQZAJ-NMZIAMJASA-N
MW486.91 g/mol
LogP2.52
Rot. Bonds5

About [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate

[(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate (PubChem CID 135876082) has the molecular formula C23H23ClN4O6 and a molecular weight of 486.91 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
PubChem CID135876082
Molecular FormulaC23H23ClN4O6
Molecular Weight486.91 g/mol
Exact Mass486.13
IUPAC Name[(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
SMILESC[C@@]12OC(c3ccc(Cl)cc3)O[C@@H]1[C@@H](COC(=O)C1CC1)O[C@H]2c1ccc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C23H23ClN4O6/c1-23-17(14-8-9-15-19(29)26-22(25)27-28(14)15)32-16(10-31-20(30)11-2-3-11)18(23)33-21(34-23)12-4-6-13(24)7-5-12/h4-9,11,16-18,21H,2-3,10H2,1H3,(H3,25,26,27,29)/t16-,17+,18-,21?,23+/m1/s1
InChIKeyBDTFGUWUTNQZAJ-NMZIAMJASA-N
XLogP2.52
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate with MolForge

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Related Compounds

7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135876025
[(3aS,4S,6R,6aR)-4-(4-aminofuro[3,2-d]pyrimidin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate
CID 25118986
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 25119695
2-amino-7-[(2S,4S,5R)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 159259471
2-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135870546
7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-thiophen-2-yl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-furo[3,2-d]pyrimidin-4-one
CID 135875934
[[5-(2-amino-4-oxo-3H-imidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137159612
2-methoxyethyl (6S)-6-(4-chlorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651181
[(3aR,4R,6R,6aR)-4-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 1-methylpiperidine-4-carboxylate
CID 171589398
ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohexane-1-carboxylate
CID 165399811
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate?
The IUPAC name of [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate (CID 135876082) is [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate?
The canonical SMILES for [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate is C[C@@]12OC(c3ccc(Cl)cc3)O[C@@H]1[C@@H](COC(=O)C1CC1)O[C@H]2c1ccc2c(=O)[nH]c(N)nn12.
What is the InChIKey of [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate?
The InChIKey is BDTFGUWUTNQZAJ-NMZIAMJASA-N. The full InChI is InChI=1S/C23H23ClN4O6/c1-23-17(14-8-9-15-19(29)26-22(25)27-28(14)15)32-16(10-31-20(30)11-2-3-11)18(23)33-21(34-23)12-4-6-13(24)7-5-12/h4-9,11,16-18,21H,2-3,10H2,1H3,(H3,25,26,27,29)/t16-,17+,18-,21?,23+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate?
[(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate has a molecular weight of 486.91 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(4-chlorophenyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 135876082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).