benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C20H21N3O2 — CID 171970883

IUPACbenzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)nn1
InChIInChI=1S/C20H21N3O2/c1-14-7-10-19(22-21-14)16-11-17-8-9-18(12-16)23(17)20(24)25-13-15-5-3-2-4-6-15/h2-7,10-11,17-18H,8-9,12-13H2,1H3
InChIKeyAFMJXXQMCCZNEZ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.74
Rot. Bonds3

About benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171970883) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171970883
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Namebenzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)nn1
InChIInChI=1S/C20H21N3O2/c1-14-7-10-19(22-21-14)16-11-17-8-9-18(12-16)23(17)20(24)25-13-15-5-3-2-4-6-15/h2-7,10-11,17-18H,8-9,12-13H2,1H3
InChIKeyAFMJXXQMCCZNEZ-UHFFFAOYSA-N
XLogP3.74
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(5-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969879
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
benzyl 3-(5-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971294
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107
benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118131198
benzyl 3-[4-(methylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968407
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171970883) is benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)nn1.
What is the InChIKey of benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is AFMJXXQMCCZNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14-7-10-19(22-21-14)16-11-17-8-9-18(12-16)23(17)20(24)25-13-15-5-3-2-4-6-15/h2-7,10-11,17-18H,8-9,12-13H2,1H3.
What are the key properties of benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171970883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).