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

C22H28N4O3 — CID 110142056

IUPAC1-[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
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C22H28N4O3/c1-14(27)24-12-15-11-22(2)18(24)9-6-10-19(22)26(15)20(28)13-25-17-8-5-4-7-16(17)23(3)21(25)29/h4-5,7-8,15,18-19H,6,9-13H2,1-3H3/t15-,18+,19-,22+/m0/s1
InChIKeyOMVNKJVWFBAIIE-TUXJCPBXSA-N
MW396.49 g/mol
LogP1.73
Rot. Bonds2

About 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

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 (PubChem CID 110142056) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110142056
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[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
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C22H28N4O3/c1-14(27)24-12-15-11-22(2)18(24)9-6-10-19(22)26(15)20(28)13-25-17-8-5-4-7-16(17)23(3)21(25)29/h4-5,7-8,15,18-19H,6,9-13H2,1-3H3/t15-,18+,19-,22+/m0/s1
InChIKeyOMVNKJVWFBAIIE-TUXJCPBXSA-N
XLogP1.73
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[(1S,4R,8S,9R)-3-acetyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-phenoxyethanone
CID 110142093
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-[(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,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)-3-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 110141679
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-(pyridazine-4-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
CID 110142259
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,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-(2-methoxyethoxy)ethanone
CID 110141501
1-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 110023664
(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122115203
1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 24653759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1c(=O)n(C)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is OMVNKJVWFBAIIE-TUXJCPBXSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14(27)24-12-15-11-22(2)18(24)9-6-10-19(22)26(15)20(28)13-25-17-8-5-4-7-16(17)23(3)21(25)29/h4-5,7-8,15,18-19H,6,9-13H2,1-3H3/t15-,18+,19-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.49 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110142056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).