1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

C18H23N3O2 — CID 110142252

IUPAC1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cccnc1
InChIInChI=1S/C18H23N3O2/c1-12(22)20-11-14-9-18(2)15(20)6-3-7-16(18)21(14)17(23)13-5-4-8-19-10-13/h4-5,8,10,14-16H,3,6-7,9,11H2,1-2H3/t14-,15+,16-,18+/m0/s1
InChIKeyKPQAUCBOZQRRHG-UIBIWLFHSA-N
MW313.40 g/mol
LogP2.09
Rot. Bonds1

About 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (PubChem CID 110142252) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
PubChem CID110142252
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cccnc1
InChIInChI=1S/C18H23N3O2/c1-12(22)20-11-14-9-18(2)15(20)6-3-7-16(18)21(14)17(23)13-5-4-8-19-10-13/h4-5,8,10,14-16H,3,6-7,9,11H2,1-2H3/t14-,15+,16-,18+/m0/s1
InChIKeyKPQAUCBOZQRRHG-UIBIWLFHSA-N
XLogP2.09
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone with MolForge

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Related Compounds

1-[(1S,4R,9S,10R)-10-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141553
1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142119
1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 110145133
1-[2-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 110142056
[(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
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-chlorophenoxy)ethanone
CID 110141230
6-azabicyclo[3.2.1]octan-6-yl(pyridin-3-yl)methanone
CID 117050693
1-[(1S,4R,9S,10R)-10-methyl-3-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 110141603
1-[(1S,4R,9S,10R)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 110141679
pyridin-3-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178011
1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958
11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl(pyridin-3-yl)methanone
CID 122270369

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The IUPAC name of 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) is 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cccnc1.
What is the InChIKey of 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The InChIKey is KPQAUCBOZQRRHG-UIBIWLFHSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12(22)20-11-14-9-18(2)15(20)6-3-7-16(18)21(14)17(23)13-5-4-8-19-10-13/h4-5,8,10,14-16H,3,6-7,9,11H2,1-2H3/t14-,15+,16-,18+/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone has a molecular weight of 313.40 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridine-3-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is sourced from PubChem (CID 110142252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).