[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone

C18H25N3O — CID 110140579

IUPAC[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone
SMILESCN1[C@@H]2CN(C(=O)c3ccccn3)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C18H25N3O/c1-18-11-13-12-21(17(22)14-7-5-6-10-19-14)16(18)9-4-3-8-15(18)20(13)2/h5-7,10,13,15-16H,3-4,8-9,11-12H2,1-2H3/t13-,15-,16+,18-/m0/s1
InChIKeyAIOVJGZEPQEGKO-SCNOPHJPSA-N
MW299.42 g/mol
LogP2.56
Rot. Bonds1

About [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone

[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone (PubChem CID 110140579) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone
PubChem CID110140579
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone
SMILESCN1[C@@H]2CN(C(=O)c3ccccn3)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C18H25N3O/c1-18-11-13-12-21(17(22)14-7-5-6-10-19-14)16(18)9-4-3-8-15(18)20(13)2/h5-7,10,13,15-16H,3-4,8-9,11-12H2,1-2H3/t13-,15-,16+,18-/m0/s1
InChIKeyAIOVJGZEPQEGKO-SCNOPHJPSA-N
XLogP2.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one
CID 136866460
1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 110141151
[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 110140482
1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140637
[(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
CID 110141861
1-[(1S,4R,8S,9R)-9-methyl-11-(6-methylpyridine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110141991
[(5R)-3-methyl-6-azabicyclo[3.1.1]heptan-6-yl]-pyridin-2-ylmethanone
CID 176763799
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000
[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(2-methoxyphenyl)methanone
CID 110140228
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-2-ylmethanone
CID 92608248
ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
CID 132523842

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone (CID 110140579) is [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone is CN1[C@@H]2CN(C(=O)c3ccccn3)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone?
The InChIKey is AIOVJGZEPQEGKO-SCNOPHJPSA-N. The full InChI is InChI=1S/C18H25N3O/c1-18-11-13-12-21(17(22)14-7-5-6-10-19-14)16(18)9-4-3-8-15(18)20(13)2/h5-7,10,13,15-16H,3-4,8-9,11-12H2,1-2H3/t13-,15-,16+,18-/m0/s1.
What are the key properties of [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone?
[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone has a molecular weight of 299.42 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 110140579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).