pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C19H21N5O4 — CID 67006925

IUPACpyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)c1cnc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2cccnc2)nc1
InChIInChI=1S/C19H21N5O4/c1-2-27-17(25)14-8-21-18(22-9-14)23-10-16-6-15(23)11-24(16)19(26)28-12-13-4-3-5-20-7-13/h3-5,7-9,15-16H,2,6,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyRMHCKLRPEZQXBS-HOTGVXAUSA-N
MW383.41 g/mol
LogP1.65
Rot. Bonds5

About pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67006925) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67006925
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Namepyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)c1cnc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2cccnc2)nc1
InChIInChI=1S/C19H21N5O4/c1-2-27-17(25)14-8-21-18(22-9-14)23-10-16-6-15(23)11-24(16)19(26)28-12-13-4-3-5-20-7-13/h3-5,7-9,15-16H,2,6,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyRMHCKLRPEZQXBS-HOTGVXAUSA-N
XLogP1.65
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 25190333
pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 16663150
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
diethyl 2-(pyridin-3-ylmethoxymethyl)pyridine-3,5-dicarboxylate
CID 163841784
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
CID 174833774
(3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 167951875
tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 44538484
(1R,4R)-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 166294994
pyridin-3-ylmethyl 3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25354150

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67006925) is pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)c1cnc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2cccnc2)nc1.
What is the InChIKey of pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RMHCKLRPEZQXBS-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-2-27-17(25)14-8-21-18(22-9-14)23-10-16-6-15(23)11-24(16)19(26)28-12-13-4-3-5-20-7-13/h3-5,7-9,15-16H,2,6,10-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (1S,4S)-5-(5-ethoxycarbonylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67006925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).