9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C29H25N3O2 — CID 171966265

IUPAC9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESN#Cc1ncccc1C1=CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H25N3O2/c30-17-28-22(13-6-14-31-28)19-15-20-7-5-8-21(16-19)32(20)29(33)34-18-27-25-11-3-1-9-23(25)24-10-2-4-12-26(24)27/h1-4,6,9-15,20-21,27H,5,7-8,16,18H2
InChIKeyNQAWGNZVECHXDU-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.91
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171966265) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171966265
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESN#Cc1ncccc1C1=CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H25N3O2/c30-17-28-22(13-6-14-31-28)19-15-20-7-5-8-21(16-19)32(20)29(33)34-18-27-25-11-3-1-9-23(25)24-10-2-4-12-26(24)27/h1-4,6,9-15,20-21,27H,5,7-8,16,18H2
InChIKeyNQAWGNZVECHXDU-UHFFFAOYSA-N
XLogP5.91
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967084
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965740
9H-fluoren-9-ylmethyl 3-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966908
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-chloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966919
9H-fluoren-9-ylmethyl 3-quinoxalin-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965761
9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966915
9H-fluoren-9-ylmethyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966040
9H-fluoren-9-ylmethyl 3-(2,6-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966441
9H-fluoren-9-ylmethyl 3-[3-fluoro-2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965472
9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966247
9H-fluoren-9-ylmethyl 3-(3,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966442

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171966265) is 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is N#Cc1ncccc1C1=CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is NQAWGNZVECHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c30-17-28-22(13-6-14-31-28)19-15-20-7-5-8-21(16-19)32(20)29(33)34-18-27-25-11-3-1-9-23(25)24-10-2-4-12-26(24)27/h1-4,6,9-15,20-21,27H,5,7-8,16,18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(2-cyano-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171966265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).