9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C29H28N2O4 — CID 171950327

IUPAC9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cccnc1C(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H28N2O4/c1-18-7-6-12-30-27(18)28(32)19-13-20-15-34-16-21(14-19)31(20)29(33)35-17-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-12,19-21,26H,13-17H2,1H3
InChIKeyKAVYQAKNSSYXMO-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.00
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171950327) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171950327
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cccnc1C(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H28N2O4/c1-18-7-6-12-30-27(18)28(32)19-13-20-15-34-16-21(14-19)31(20)29(33)35-17-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-12,19-21,26H,13-17H2,1H3
InChIKeyKAVYQAKNSSYXMO-UHFFFAOYSA-N
XLogP5.00
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943690
9H-fluoren-9-ylmethyl 7-(2-methylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950401
9H-fluoren-9-ylmethyl 7-(quinoline-8-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942022
9H-fluoren-9-ylmethyl 7-(4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950842
9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937499
9-O-(9H-fluoren-9-ylmethyl) 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936324
9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947077
9H-fluoren-9-ylmethyl 7-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938881
9H-fluoren-9-ylmethyl 3-(3-cyanopyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944020
9H-fluoren-9-ylmethyl 7-(4-methoxy-2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940716
9H-fluoren-9-ylmethyl 7-(4-cyano-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946305
9H-fluoren-9-ylmethyl 7-[2-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946505

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171950327) is 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cccnc1C(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KAVYQAKNSSYXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-18-7-6-12-30-27(18)28(32)19-13-20-15-34-16-21(14-19)31(20)29(33)35-17-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-12,19-21,26H,13-17H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 5.00, 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 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171950327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).