benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate

C19H18N4O3 — CID 134799366

IUPACbenzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate
SMILESO=C1NC2(CCN(C(=O)OCc3ccccc3)C2)N=C1c1ccccn1
InChIInChI=1S/C19H18N4O3/c24-17-16(15-8-4-5-10-20-15)21-19(22-17)9-11-23(13-19)18(25)26-12-14-6-2-1-3-7-14/h1-8,10H,9,11-13H2,(H,22,24)
InChIKeyCKDVPVUXGBZZRH-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.74
Rot. Bonds3

About benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate

benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate (PubChem CID 134799366) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate
PubChem CID134799366
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Namebenzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate
SMILESO=C1NC2(CCN(C(=O)OCc3ccccc3)C2)N=C1c1ccccn1
InChIInChI=1S/C19H18N4O3/c24-17-16(15-8-4-5-10-20-15)21-19(22-17)9-11-23(13-19)18(25)26-12-14-6-2-1-3-7-14/h1-8,10H,9,11-13H2,(H,22,24)
InChIKeyCKDVPVUXGBZZRH-UHFFFAOYSA-N
XLogP1.74
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4R)-2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 97169065
benzyl 2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 71649492
benzyl spiro[3,4-dihydro-1H-1,8-naphthyridine-2,4'-piperidine]-1'-carboxylate
CID 163321248
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl spiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylate
CID 162726920
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl (3S)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 102192246
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate?
The IUPAC name of benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate (CID 134799366) is benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate.
What is the SMILES notation for benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate?
The canonical SMILES for benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate is O=C1NC2(CCN(C(=O)OCc3ccccc3)C2)N=C1c1ccccn1.
What is the InChIKey of benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate?
The InChIKey is CKDVPVUXGBZZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-17-16(15-8-4-5-10-20-15)21-19(22-17)9-11-23(13-19)18(25)26-12-14-6-2-1-3-7-14/h1-8,10H,9,11-13H2,(H,22,24).
What are the key properties of benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate?
benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-3-pyridin-2-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate is sourced from PubChem (CID 134799366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).