9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C28H26N2O2 — CID 171967084

IUPAC9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ncccc1C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O2/c1-18-22(11-6-14-29-18)19-15-20-12-13-21(16-19)30(20)28(31)32-17-27-25-9-4-2-7-23(25)24-8-3-5-10-26(24)27/h2-11,14-15,20-21,27H,12-13,16-17H2,1H3
InChIKeyXYAUDRNIPGVTQX-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.96
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171967084) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171967084
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ncccc1C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O2/c1-18-22(11-6-14-29-18)19-15-20-12-13-21(16-19)30(20)28(31)32-17-27-25-9-4-2-7-23(25)24-8-3-5-10-26(24)27/h2-11,14-15,20-21,27H,12-13,16-17H2,1H3
InChIKeyXYAUDRNIPGVTQX-UHFFFAOYSA-N
XLogP5.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965901
9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966265
9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966317
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-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966785
9H-fluoren-9-ylmethyl 3-(2-ethenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966841
9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965944
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-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965610
9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966076
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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171967084) is 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1ncccc1C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is XYAUDRNIPGVTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-18-22(11-6-14-29-18)19-15-20-12-13-21(16-19)30(20)28(31)32-17-27-25-9-4-2-7-23(25)24-8-3-5-10-26(24)27/h2-11,14-15,20-21,27H,12-13,16-17H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 5.96, 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-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171967084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).