benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate

C22H24N4O3 — CID 97170831

IUPACbenzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate
SMILESCC(=O)c1nc2cccnc2n1C[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N4O3/c1-16(27)20-24-19-11-7-12-23-21(19)26(20)14-18-10-5-6-13-25(18)22(28)29-15-17-8-3-2-4-9-17/h2-4,7-9,11-12,18H,5-6,10,13-15H2,1H3/t18-/m0/s1
InChIKeyBGTLGYVSDFSYIG-SFHVURJKSA-N
MW392.46 g/mol
LogP3.83
Rot. Bonds5

About benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate

benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate (PubChem CID 97170831) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate
PubChem CID97170831
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namebenzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate
SMILESCC(=O)c1nc2cccnc2n1C[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N4O3/c1-16(27)20-24-19-11-7-12-23-21(19)26(20)14-18-10-5-6-13-25(18)22(28)29-15-17-8-3-2-4-9-17/h2-4,7-9,11-12,18H,5-6,10,13-15H2,1H3/t18-/m0/s1
InChIKeyBGTLGYVSDFSYIG-SFHVURJKSA-N
XLogP3.83
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 71646548
benzyl 4-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 71628881
benzyl (3R)-3-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 97170825
benzyl (2R)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97166653
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97168524
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 147274685
benzyl 4-[(2-acetylbenzimidazol-1-yl)methyl]piperidine-1-carboxylate
CID 71628871
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate (CID 97170831) is benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate is CC(=O)c1nc2cccnc2n1C[C@@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate?
The InChIKey is BGTLGYVSDFSYIG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16(27)20-24-19-11-7-12-23-21(19)26(20)14-18-10-5-6-13-25(18)22(28)29-15-17-8-3-2-4-9-17/h2-4,7-9,11-12,18H,5-6,10,13-15H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate?
benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97170831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).