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

C12H20N2O — CID 175660323

IUPAC1-[(1S,4R,8S,9S)-9-methyl-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)N2
InChIInChI=1S/C12H20N2O/c1-8(15)14-7-9-6-12(2)10(13-9)4-3-5-11(12)14/h9-11,13H,3-7H2,1-2H3/t9-,10-,11+,12-/m0/s1
InChIKeyLCNDLEXYZOGOAS-YFKTTZPYSA-N
MW208.30 g/mol
LogP1.14
Rot. Bonds

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

1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (PubChem CID 175660323) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone
PubChem CID175660323
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-[(1S,4R,8S,9S)-9-methyl-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)N2
InChIInChI=1S/C12H20N2O/c1-8(15)14-7-9-6-12(2)10(13-9)4-3-5-11(12)14/h9-11,13H,3-7H2,1-2H3/t9-,10-,11+,12-/m0/s1
InChIKeyLCNDLEXYZOGOAS-YFKTTZPYSA-N
XLogP1.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The IUPAC name of 1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone (CID 175660323) is 1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,4R,8S,9S)-9-methyl-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)N2.
What is the InChIKey of 1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
The InChIKey is LCNDLEXYZOGOAS-YFKTTZPYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-8(15)14-7-9-6-12(2)10(13-9)4-3-5-11(12)14/h9-11,13H,3-7H2,1-2H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone?
1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone has a molecular weight of 208.30 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]ethanone is sourced from PubChem (CID 175660323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).