9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide

C22H23N3O4 — CID 136527236

IUPAC9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide
SMILESO=C(NCc1cccnc1)c1ccccc1NC(=O)C1CC2COCC(C1)C2=O
InChIInChI=1S/C22H23N3O4/c26-20-16-8-15(9-17(20)13-29-12-16)21(27)25-19-6-2-1-5-18(19)22(28)24-11-14-4-3-7-23-10-14/h1-7,10,15-17H,8-9,11-13H2,(H,24,28)(H,25,27)
InChIKeyTXTQGRKRMWLTBH-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.19
Rot. Bonds5

About 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide

9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide (PubChem CID 136527236) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide.

Molecular Properties

Compound Name9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide
PubChem CID136527236
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide
SMILESO=C(NCc1cccnc1)c1ccccc1NC(=O)C1CC2COCC(C1)C2=O
InChIInChI=1S/C22H23N3O4/c26-20-16-8-15(9-17(20)13-29-12-16)21(27)25-19-6-2-1-5-18(19)22(28)24-11-14-4-3-7-23-10-14/h1-7,10,15-17H,8-9,11-13H2,(H,24,28)(H,25,27)
InChIKeyTXTQGRKRMWLTBH-UHFFFAOYSA-N
XLogP2.19
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 45008188
2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 2986089
(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 38100346
1-[(4-chlorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43925587
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100641344
1-[(2-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43925593
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
2-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 2986326
1-N-(2-chlorophenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137091
2-(4-aminopentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 120565146
N-[(2S)-2-hydroxypropyl]-N'-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]oxamide
CID 51815485

Frequently Asked Questions

What is the IUPAC name of 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide?
The IUPAC name of 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide (CID 136527236) is 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide.
What is the SMILES notation for 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide?
The canonical SMILES for 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide is O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CC2COCC(C1)C2=O.
What is the InChIKey of 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide?
The InChIKey is TXTQGRKRMWLTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-20-16-8-15(9-17(20)13-29-12-16)21(27)25-19-6-2-1-5-18(19)22(28)24-11-14-4-3-7-23-10-14/h1-7,10,15-17H,8-9,11-13H2,(H,24,28)(H,25,27).
What are the key properties of 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide?
9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-oxabicyclo[3.3.1]nonane-7-carboxamide is sourced from PubChem (CID 136527236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).