[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone

C23H27N3O — CID 110140119

IUPAC[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone
SMILESC[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cccnc1)[C@H]3Cc1ccccc1
InChIInChI=1S/C23H27N3O/c1-23-14-18-19(13-16-7-3-2-4-8-16)26(21(23)11-5-10-20(23)25-18)22(27)17-9-6-12-24-15-17/h2-4,6-9,12,15,18-21,25H,5,10-11,13-14H2,1H3/t18-,19-,20-,21+,23-/m0/s1
InChIKeyYXCPHPSZBRYBLI-XANJAXJYSA-N
MW361.49 g/mol
LogP3.44
Rot. Bonds3

About [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone

[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone (PubChem CID 110140119) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone
PubChem CID110140119
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone
SMILESC[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cccnc1)[C@H]3Cc1ccccc1
InChIInChI=1S/C23H27N3O/c1-23-14-18-19(13-16-7-3-2-4-8-16)26(21(23)11-5-10-20(23)25-18)22(27)17-9-6-12-24-15-17/h2-4,6-9,12,15,18-21,25H,5,10-11,13-14H2,1H3/t18-,19-,20-,21+,23-/m0/s1
InChIKeyYXCPHPSZBRYBLI-XANJAXJYSA-N
XLogP3.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone
CID 110141755
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridazin-3-ylmethanone
CID 110140170
1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone
CID 110141424
[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171687422
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone
CID 110076181
1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142252
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone
CID 129454021
1-[(1S,2S,4R,8S,9S)-2-benzyl-3-(3-hydroxypyridine-2-carbonyl)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
CID 110141319
tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate
CID 110134553
[(1S,2S,4R,9S,10S)-2-benzyl-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(1-methylimidazol-2-yl)methanone
CID 110140875
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 110141020

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone (CID 110140119) is [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone is C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cccnc1)[C@H]3Cc1ccccc1.
What is the InChIKey of [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone?
The InChIKey is YXCPHPSZBRYBLI-XANJAXJYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-23-14-18-19(13-16-7-3-2-4-8-16)26(21(23)11-5-10-20(23)25-18)22(27)17-9-6-12-24-15-17/h2-4,6-9,12,15,18-21,25H,5,10-11,13-14H2,1H3/t18-,19-,20-,21+,23-/m0/s1.
What are the key properties of [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone?
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone has a molecular weight of 361.49 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 110140119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).