1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

C17H24N4O2 — CID 110141983

IUPAC1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-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)c1nccn1C
InChIInChI=1S/C17H24N4O2/c1-11(22)20-10-12-9-17(2)13(20)5-4-6-14(17)21(12)16(23)15-18-7-8-19(15)3/h7-8,12-14H,4-6,9-10H2,1-3H3/t12-,13+,14-,17+/m0/s1
InChIKeyXWGPKIDBHUTTSS-QDEZUTFSSA-N
MW316.40 g/mol
LogP1.42
Rot. Bonds1

About 1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone

1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (PubChem CID 110141983) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
PubChem CID110141983
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-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)c1nccn1C
InChIInChI=1S/C17H24N4O2/c1-11(22)20-10-12-9-17(2)13(20)5-4-6-14(17)21(12)16(23)15-18-7-8-19(15)3/h7-8,12-14H,4-6,9-10H2,1-3H3/t12-,13+,14-,17+/m0/s1
InChIKeyXWGPKIDBHUTTSS-QDEZUTFSSA-N
XLogP1.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-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-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (CID 110141983) is 1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-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-(1-methylimidazole-2-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-(1-methylimidazole-2-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)c1nccn1C.
What is the InChIKey of 1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The InChIKey is XWGPKIDBHUTTSS-QDEZUTFSSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11(22)20-10-12-9-17(2)13(20)5-4-6-14(17)21(12)16(23)15-18-7-8-19(15)3/h7-8,12-14H,4-6,9-10H2,1-3H3/t12-,13+,14-,17+/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
1-[(1S,4R,8S,9R)-9-methyl-11-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone has a molecular weight of 316.40 g/mol, XLogP of 1.42, 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-(1-methylimidazole-2-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is sourced from PubChem (CID 110141983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).