benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C26H26N2O2 — CID 171967634

IUPACbenzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cccc4cccnc34)CC1CCC2
InChIInChI=1S/C26H26N2O2/c29-26(30-18-19-7-2-1-3-8-19)28-23-12-5-13-24(28)17-20(16-23)15-22-10-4-9-21-11-6-14-27-25(21)22/h1-4,6-11,14,16,23-24H,5,12-13,15,17-18H2
InChIKeyRBFNTCVEUODKLE-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.67
Rot. Bonds4

About benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171967634) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171967634
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Namebenzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(Cc3cccc4cccnc34)CC1CCC2
InChIInChI=1S/C26H26N2O2/c29-26(30-18-19-7-2-1-3-8-19)28-23-12-5-13-24(28)17-20(16-23)15-22-10-4-9-21-11-6-14-27-25(21)22/h1-4,6-11,14,16,23-24H,5,12-13,15,17-18H2
InChIKeyRBFNTCVEUODKLE-UHFFFAOYSA-N
XLogP5.67
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965383
benzyl 3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967641
benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967922
benzyl 3-[2-(2-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968256
benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972594
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968052
benzyl 3-[2-(dimethylamino)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972294
benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970598
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970330
benzyl 7-(2-quinolin-8-ylacetyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948633

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171967634) is benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(Cc3cccc4cccnc34)CC1CCC2.
What is the InChIKey of benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is RBFNTCVEUODKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-26(30-18-19-7-2-1-3-8-19)28-23-12-5-13-24(28)17-20(16-23)15-22-10-4-9-21-11-6-14-27-25(21)22/h1-4,6-11,14,16,23-24H,5,12-13,15,17-18H2.
What are the key properties of benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171967634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).