9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C31H28N2O3 — CID 171965709

IUPAC9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1cc(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1C#N
InChIInChI=1S/C31H28N2O3/c1-35-30-17-20(13-14-21(30)18-32)22-15-23-7-6-8-24(16-22)33(23)31(34)36-19-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-15,17,23-24,29H,6-8,16,19H2,1H3
InChIKeyLJVDPPOZOFDWNR-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.53
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171965709) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171965709
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1cc(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1C#N
InChIInChI=1S/C31H28N2O3/c1-35-30-17-20(13-14-21(30)18-32)22-15-23-7-6-8-24(16-22)33(23)31(34)36-19-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-15,17,23-24,29H,6-8,16,19H2,1H3
InChIKeyLJVDPPOZOFDWNR-UHFFFAOYSA-N
XLogP6.53
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

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-(2-cyano-4,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965740
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-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966076
9H-fluoren-9-ylmethyl 3-(3,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966442
9H-fluoren-9-ylmethyl 3-(1-methylindazol-6-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965757
9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965474
9H-fluoren-9-ylmethyl 3-(3-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966423
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-(2,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966132
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-(5-cyanothiophen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966908

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171965709) is 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COc1cc(C2=CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1C#N.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is LJVDPPOZOFDWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-35-30-17-20(13-14-21(30)18-32)22-15-23-7-6-8-24(16-22)33(23)31(34)36-19-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-15,17,23-24,29H,6-8,16,19H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 6.53, 4 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-(4-cyano-3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171965709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).