benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C26H26N2O2 — CID 171967641

IUPACbenzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1c(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)ccc2cccnc12
InChIInChI=1S/C26H26N2O2/c1-18-24(13-12-20-9-6-14-27-25(18)20)21-15-22-10-5-11-23(16-21)28(22)26(29)30-17-19-7-3-2-4-8-19/h2-4,6-9,12-15,22-23H,5,10-11,16-17H2,1H3
InChIKeyIZFQOKNHHSUOAT-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.89
Rot. Bonds3

About benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171967641) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171967641
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Namebenzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1c(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)ccc2cccnc12
InChIInChI=1S/C26H26N2O2/c1-18-24(13-12-20-9-6-14-27-25(18)20)21-15-22-10-5-11-23(16-21)28(22)26(29)30-17-19-7-3-2-4-8-19/h2-4,6-9,12-15,22-23H,5,10-11,16-17H2,1H3
InChIKeyIZFQOKNHHSUOAT-UHFFFAOYSA-N
XLogP5.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967634
benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968052
benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967166
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969409
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967796
benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968197
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967473
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171967641) is benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is Cc1c(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)ccc2cccnc12.
What is the InChIKey of benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is IZFQOKNHHSUOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-18-24(13-12-20-9-6-14-27-25(18)20)21-15-22-10-5-11-23(16-21)28(22)26(29)30-17-19-7-3-2-4-8-19/h2-4,6-9,12-15,22-23H,5,10-11,16-17H2,1H3.
What are the key properties of benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171967641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).