9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C31H26N2O2 — CID 171965901

IUPAC9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4ncccc4c3)CC1CC2
InChIInChI=1S/C31H26N2O2/c34-31(35-19-29-27-9-3-1-7-25(27)26-8-2-4-10-28(26)29)33-23-12-13-24(33)18-22(17-23)20-11-14-30-21(16-20)6-5-15-32-30/h1-11,14-17,23-24,29H,12-13,18-19H2
InChIKeyUPANLMFYIPSUMU-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.80
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965901) has the molecular formula C31H26N2O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171965901
Molecular FormulaC31H26N2O2
Molecular Weight458.56 g/mol
Exact Mass458.20
IUPAC Name9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4ncccc4c3)CC1CC2
InChIInChI=1S/C31H26N2O2/c34-31(35-19-29-27-9-3-1-7-25(27)26-8-2-4-10-28(26)29)33-23-12-13-24(33)18-22(17-23)20-11-14-30-21(16-20)6-5-15-32-30/h1-11,14-17,23-24,29H,12-13,18-19H2
InChIKeyUPANLMFYIPSUMU-UHFFFAOYSA-N
XLogP6.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965794
9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966795
9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965604
9H-fluoren-9-ylmethyl 3-(2-chloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966919
9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966189
9H-fluoren-9-ylmethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966654
9H-fluoren-9-ylmethyl 3-(6-methoxynaphthalen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965314
9H-fluoren-9-ylmethyl 3-(3-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966092
9H-fluoren-9-ylmethyl 3-(3-fluoro-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966789
9H-fluoren-9-ylmethyl 3-(5-phenylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965771
9H-fluoren-9-ylmethyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965917
9H-fluoren-9-ylmethyl 3-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965727

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965901) is 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4ncccc4c3)CC1CC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is UPANLMFYIPSUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2/c34-31(35-19-29-27-9-3-1-7-25(27)26-8-2-4-10-28(26)29)33-23-12-13-24(33)18-22(17-23)20-11-14-30-21(16-20)6-5-15-32-30/h1-11,14-17,23-24,29H,12-13,18-19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).