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

C29H27N3O3 — CID 171958226

IUPAC9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cccnc1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H27N3O3/c30-17-19-7-6-14-31-27(19)29(34)15-20-8-5-9-21(16-29)32(20)28(33)35-18-26-24-12-3-1-10-22(24)23-11-2-4-13-25(23)26/h1-4,6-7,10-14,20-21,26,34H,5,8-9,15-16,18H2
InChIKeyVRLMEZWPGBPRHQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.11
Rot. Bonds3

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

9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171958226) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171958226
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cccnc1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H27N3O3/c30-17-19-7-6-14-31-27(19)29(34)15-20-8-5-9-21(16-29)32(20)28(33)35-18-26-24-12-3-1-10-22(24)23-11-2-4-13-25(23)26/h1-4,6-7,10-14,20-21,26,34H,5,8-9,15-16,18H2
InChIKeyVRLMEZWPGBPRHQ-UHFFFAOYSA-N
XLogP5.11
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

9H-fluoren-9-ylmethyl 3-(3-cyano-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960955
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954051
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
9H-fluoren-9-ylmethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953630
9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964438
9H-fluoren-9-ylmethyl 3-(2,3-dimethylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958730
9H-fluoren-9-ylmethyl 3-[(4-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960605
9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944020
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954897
9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954488
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957485
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171958226) is 9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1cccnc1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VRLMEZWPGBPRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c30-17-19-7-6-14-31-27(19)29(34)15-20-8-5-9-21(16-29)32(20)28(33)35-18-26-24-12-3-1-10-22(24)23-11-2-4-13-25(23)26/h1-4,6-7,10-14,20-21,26,34H,5,8-9,15-16,18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171958226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).