9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H25N3O3 — CID 171944020

IUPAC9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1cccnc1C(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H25N3O3/c30-16-18-6-5-13-31-27(18)28(33)19-14-20-11-12-21(15-19)32(20)29(34)35-17-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-10,13,19-21,26H,11-12,14-15,17H2
InChIKeyVLWPZNKRRFRROR-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.33
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171944020) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171944020
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1cccnc1C(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H25N3O3/c30-16-18-6-5-13-31-27(18)28(33)19-14-20-11-12-21(15-19)32(20)29(34)35-17-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-10,13,19-21,26H,11-12,14-15,17H2
InChIKeyVLWPZNKRRFRROR-UHFFFAOYSA-N
XLogP5.33
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946561
9H-fluoren-9-ylmethyl 3-(2-cyanoacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938816
9H-fluoren-9-ylmethyl 3-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950703
9H-fluoren-9-ylmethyl 3-(3-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946536
9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950327
tert-butyl 3-(3-cyanopyridine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944030
9H-fluoren-9-ylmethyl 3-(2-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946261
9H-fluoren-9-ylmethyl 3-(2-cyano-5-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946236
9H-fluoren-9-ylmethyl 3-(imidazo[1,2-a]pyridine-7-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945713
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958226
9H-fluoren-9-ylmethyl 3-[4-(cyanomethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946372

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171944020) is 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is N#Cc1cccnc1C(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VLWPZNKRRFRROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c30-16-18-6-5-13-31-27(18)28(33)19-14-20-11-12-21(15-19)32(20)29(34)35-17-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-10,13,19-21,26H,11-12,14-15,17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171944020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).