benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

C18H20N6O3 — CID 136632560

IUPACbenzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESNc1nn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)ncc2c(=O)[nH]1
InChIInChI=1S/C18H20N6O3/c19-17-21-16(25)14-9-20-15(24(14)22-17)13-7-4-8-23(10-13)18(26)27-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H3,19,21,22,25)/t13-/m1/s1
InChIKeyLGJKLGOJKOONFN-CYBMUJFWSA-N
MW368.40 g/mol
LogP1.52
Rot. Bonds3

About benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (PubChem CID 136632560) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
PubChem CID136632560
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Namebenzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESNc1nn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)ncc2c(=O)[nH]1
InChIInChI=1S/C18H20N6O3/c19-17-21-16(25)14-9-20-15(24(14)22-17)13-7-4-8-23(10-13)18(26)27-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H3,19,21,22,25)/t13-/m1/s1
InChIKeyLGJKLGOJKOONFN-CYBMUJFWSA-N
XLogP1.52
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate
CID 163207712
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CID 86674634
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-(1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 171373542
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl 3-(7-amino-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 23539625
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (CID 136632560) is benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is Nc1nn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)ncc2c(=O)[nH]1.
What is the InChIKey of benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The InChIKey is LGJKLGOJKOONFN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N6O3/c19-17-21-16(25)14-9-20-15(24(14)22-17)13-7-4-8-23(10-13)18(26)27-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H3,19,21,22,25)/t13-/m1/s1.
What are the key properties of benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate has a molecular weight of 368.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 136632560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).