1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone

C20H30N4O — CID 110141151

IUPAC1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C)Cc1ccccn1
InChIInChI=1S/C20H30N4O/c1-20-11-16-13-24(18(20)9-6-8-17(20)23(16)3)19(25)14-22(2)12-15-7-4-5-10-21-15/h4-5,7,10,16-18H,6,8-9,11-14H2,1-3H3/t16-,17-,18+,20-/m0/s1
InChIKeyCYTZCBLCOZBMDI-GNBUJSLZSA-N
MW342.49 g/mol
LogP1.99
Rot. Bonds4

About 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone

1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone (PubChem CID 110141151) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
PubChem CID110141151
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C)Cc1ccccn1
InChIInChI=1S/C20H30N4O/c1-20-11-16-13-24(18(20)9-6-8-17(20)23(16)3)19(25)14-22(2)12-15-7-4-5-10-21-15/h4-5,7,10,16-18H,6,8-9,11-14H2,1-3H3/t16-,17-,18+,20-/m0/s1
InChIKeyCYTZCBLCOZBMDI-GNBUJSLZSA-N
XLogP1.99
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone (CID 110141151) is 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone is CN(CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C)Cc1ccccn1.
What is the InChIKey of 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone?
The InChIKey is CYTZCBLCOZBMDI-GNBUJSLZSA-N. The full InChI is InChI=1S/C20H30N4O/c1-20-11-16-13-24(18(20)9-6-8-17(20)23(16)3)19(25)14-22(2)12-15-7-4-5-10-21-15/h4-5,7,10,16-18H,6,8-9,11-14H2,1-3H3/t16-,17-,18+,20-/m0/s1.
What are the key properties of 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone?
1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone has a molecular weight of 342.49 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 110141151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).