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

C20H25ClN4O3 — CID 162434542

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H](Nc2nc(Cl)nn3c(CO)ccc23)[C@@H]2CC[C@H]1C1CCC12
InChIInChI=1S/C20H25ClN4O3/c1-2-28-19(27)16-13-6-7-14(12-5-4-11(12)13)17(16)22-18-15-8-3-10(9-26)25(15)24-20(21)23-18/h3,8,11-14,16-17,26H,2,4-7,9H2,1H3,(H,22,23,24)/t11?,12?,13-,14+,16-,17-/m0/s1
InChIKeyJNSGQDMYKXYYJW-IHQRNOLKSA-N
MW404.90 g/mol
LogP2.90
Rot. Bonds5

About 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

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 (PubChem CID 162434542) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID162434542
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H](Nc2nc(Cl)nn3c(CO)ccc23)[C@@H]2CC[C@H]1C1CCC12
InChIInChI=1S/C20H25ClN4O3/c1-2-28-19(27)16-13-6-7-14(12-5-4-11(12)13)17(16)22-18-15-8-3-10(9-26)25(15)24-20(21)23-18/h3,8,11-14,16-17,26H,2,4-7,9H2,1H3,(H,22,23,24)/t11?,12?,13-,14+,16-,17-/m0/s1
InChIKeyJNSGQDMYKXYYJW-IHQRNOLKSA-N
XLogP2.90
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 (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 (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
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 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-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 169029122
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 (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 170551153
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
(1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
CID 175855629
ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 87330363

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@@H](Nc2nc(Cl)nn3c(CO)ccc23)[C@@H]2CC[C@H]1C1CCC12.
What is the InChIKey of 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?
The InChIKey is JNSGQDMYKXYYJW-IHQRNOLKSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-2-28-19(27)16-13-6-7-14(12-5-4-11(12)13)17(16)22-18-15-8-3-10(9-26)25(15)24-20(21)23-18/h3,8,11-14,16-17,26H,2,4-7,9H2,1H3,(H,22,23,24)/t11?,12?,13-,14+,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 404.90 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162434542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).