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

C18H26N4O2 — CID 110142119

IUPAC1-[(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
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1cc(C)cn1
InChIInChI=1S/C18H26N4O2/c1-12-8-19-20(9-12)11-17(24)22-14-7-18(3)15(5-4-6-16(18)22)21(10-14)13(2)23/h8-9,14-16H,4-7,10-11H2,1-3H3/t14-,15+,16-,18+/m0/s1
InChIKeyMHBIMSJDIJBCTM-UIBIWLFHSA-N
MW330.43 g/mol
LogP1.58
Rot. Bonds2

About 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

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 (PubChem CID 110142119) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110142119
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-[(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
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1cc(C)cn1
InChIInChI=1S/C18H26N4O2/c1-12-8-19-20(9-12)11-17(24)22-14-7-18(3)15(5-4-6-16(18)22)21(10-14)13(2)23/h8-9,14-16H,4-7,10-11H2,1-3H3/t14-,15+,16-,18+/m0/s1
InChIKeyMHBIMSJDIJBCTM-UIBIWLFHSA-N
XLogP1.58
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylphenoxy)ethanone
CID 110142166
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
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110141397
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
1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110141395
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)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140637
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
1-(3-hydroxyazetidin-1-yl)-2-(4-methylpyrazol-1-yl)ethanone
CID 156799354
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
2-[(2R)-1-acetylpiperidin-2-yl]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95351455

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1cc(C)cn1.
What is the InChIKey of 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?
The InChIKey is MHBIMSJDIJBCTM-UIBIWLFHSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-12-8-19-20(9-12)11-17(24)22-14-7-18(3)15(5-4-6-16(18)22)21(10-14)13(2)23/h8-9,14-16H,4-7,10-11H2,1-3H3/t14-,15+,16-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 330.43 g/mol, XLogP of 1.58, 2 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)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 110142119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).