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

C19H23ClN4O3 — CID 169029146

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H](Nc2nc(Cl)nn3c(CO)ccc23)[C@@H]2CC[C@H]1C1CC12
InChIInChI=1S/C19H23ClN4O3/c1-2-27-18(26)15-10-4-5-11(13-7-12(10)13)16(15)21-17-14-6-3-9(8-25)24(14)23-19(20)22-17/h3,6,10-13,15-16,25H,2,4-5,7-8H2,1H3,(H,21,22,23)/t10-,11+,12?,13?,15-,16-/m0/s1
InChIKeyMPJHPRWRRGCQHO-IKJGNNCDSA-N
MW390.87 g/mol
LogP2.51
Rot. Bonds5

About 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

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 (PubChem CID 169029146) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID169029146
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H](Nc2nc(Cl)nn3c(CO)ccc23)[C@@H]2CC[C@H]1C1CC12
InChIInChI=1S/C19H23ClN4O3/c1-2-27-18(26)15-10-4-5-11(13-7-12(10)13)16(15)21-17-14-6-3-9(8-25)24(14)23-19(20)22-17/h3,6,10-13,15-16,25H,2,4-5,7-8H2,1H3,(H,21,22,23)/t10-,11+,12?,13?,15-,16-/m0/s1
InChIKeyMPJHPRWRRGCQHO-IKJGNNCDSA-N
XLogP2.51
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 (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 (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 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-[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 (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 (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
ethyl 3-[(2,5-dichloropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 87330363
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@@H](Nc2nc(Cl)nn3c(CO)ccc23)[C@@H]2CC[C@H]1C1CC12.
What is the InChIKey of 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?
The InChIKey is MPJHPRWRRGCQHO-IKJGNNCDSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-2-27-18(26)15-10-4-5-11(13-7-12(10)13)16(15)21-17-14-6-3-9(8-25)24(14)23-19(20)22-17/h3,6,10-13,15-16,25H,2,4-5,7-8H2,1H3,(H,21,22,23)/t10-,11+,12?,13?,15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.87 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169029146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).