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

C17H22N4O2 — CID 110142259

IUPAC1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-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)c1ccnnc1
InChIInChI=1S/C17H22N4O2/c1-11(22)20-10-13-8-17(2)14(20)4-3-5-15(17)21(13)16(23)12-6-7-18-19-9-12/h6-7,9,13-15H,3-5,8,10H2,1-2H3/t13-,14+,15-,17+/m0/s1
InChIKeyHLXZNZKVOUYKSN-QSJFSLAZSA-N
MW314.39 g/mol
LogP1.48
Rot. Bonds1

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

1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (PubChem CID 110142259) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
PubChem CID110142259
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-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)c1ccnnc1
InChIInChI=1S/C17H22N4O2/c1-11(22)20-10-13-8-17(2)14(20)4-3-5-15(17)21(13)16(23)12-6-7-18-19-9-12/h6-7,9,13-15H,3-5,8,10H2,1-2H3/t13-,14+,15-,17+/m0/s1
InChIKeyHLXZNZKVOUYKSN-QSJFSLAZSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[(1S,4R,8S,9R)-9-methyl-11-(5-methylpyrazine-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110141890
1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110141983
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
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
1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)ethanone
CID 110142166
1-[(1S,4R,8S,9R)-11-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142041
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
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,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
[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone
CID 110141748

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-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-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (CID 110142259) is 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-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-(pyridazine-4-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-(pyridazine-4-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)c1ccnnc1.
What is the InChIKey of 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The InChIKey is HLXZNZKVOUYKSN-QSJFSLAZSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11(22)20-10-13-8-17(2)14(20)4-3-5-15(17)21(13)16(23)12-6-7-18-19-9-12/h6-7,9,13-15H,3-5,8,10H2,1-2H3/t13-,14+,15-,17+/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,8S,9R)-9-methyl-11-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is sourced from PubChem (CID 110142259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).