ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C17H20ClN5O4 — CID 170117884

IUPACethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2c([N+](=O)[O-])ccc12
InChIInChI=1S/C17H20ClN5O4/c1-2-27-16(24)13-9-3-5-10(6-4-9)14(13)19-15-11-7-8-12(23(25)26)22(11)21-17(18)20-15/h7-10,13-14H,2-6H2,1H3,(H,19,20,21)/t9?,10?,13-,14-/m0/s1
InChIKeyTZQXWFZJRDRMTE-FMPDERDJSA-N
MW393.83 g/mol
LogP3.07
Rot. Bonds5

About ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 170117884) has the molecular formula C17H20ClN5O4 and a molecular weight of 393.83 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID170117884
Molecular FormulaC17H20ClN5O4
Molecular Weight393.83 g/mol
Exact Mass393.12
IUPAC Nameethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2c([N+](=O)[O-])ccc12
InChIInChI=1S/C17H20ClN5O4/c1-2-27-16(24)13-9-3-5-10(6-4-9)14(13)19-15-11-7-8-12(23(25)26)22(11)21-17(18)20-15/h7-10,13-14H,2-6H2,1H3,(H,19,20,21)/t9?,10?,13-,14-/m0/s1
InChIKeyTZQXWFZJRDRMTE-FMPDERDJSA-N
XLogP3.07
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

ethyl (2S,3S)-3-[[2-chloro-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 169029135
ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175895818
ethyl (1R,6S,7S,8S)-8-[[2-chloro-7-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 162434542
ethyl 3-[[2-chloro-6-(difluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 162434616
ethyl (2S,3S)-3-[[2-chloro-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 170117973
ethyl (1R,5S,6S,7S)-7-[[2-chloro-7-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 169029146
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888423
ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888166
ethyl (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 170117430
ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 151161000
ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 137352415

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 170117884) is ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2c([N+](=O)[O-])ccc12.
What is the InChIKey of ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is TZQXWFZJRDRMTE-FMPDERDJSA-N. The full InChI is InChI=1S/C17H20ClN5O4/c1-2-27-16(24)13-9-3-5-10(6-4-9)14(13)19-15-11-7-8-12(23(25)26)22(11)21-17(18)20-15/h7-10,13-14H,2-6H2,1H3,(H,19,20,21)/t9?,10?,13-,14-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 170117884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).