(2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane

C26H49N3 — CID 158358139

IUPAC(2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
SMILESCC1CC2CCCC(C1)N2C.C[C@@H]1CN2CCC1CC2.C[C@H]1CC2CCC1N2C
InChIInChI=1S/C10H19N.2C8H15N/c1-8-6-9-4-3-5-10(7-8)11(9)2;1-6-5-7-3-4-8(6)9(7)2;1-7-6-9-4-2-8(7)3-5-9/h8-10H,3-7H2,1-2H3;6-8H,3-5H2,1-2H3;7-8H,2-6H2,1H3/t;6-,7?,8?;7-/m.01/s1
InChIKeyGTDCPWBERXIZAN-QMCOOOIUSA-N
MW403.70 g/mol
LogP5.11
Rot. Bonds

About (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane

(2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane (PubChem CID 158358139) has the molecular formula C26H49N3 and a molecular weight of 403.70 g/mol. Its IUPAC name is (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
PubChem CID158358139
Molecular FormulaC26H49N3
Molecular Weight403.70 g/mol
Exact Mass403.39
IUPAC Name(2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
SMILESCC1CC2CCCC(C1)N2C.C[C@@H]1CN2CCC1CC2.C[C@H]1CC2CCC1N2C
InChIInChI=1S/C10H19N.2C8H15N/c1-8-6-9-4-3-5-10(7-8)11(9)2;1-6-5-7-3-4-8(6)9(7)2;1-7-6-9-4-2-8(7)3-5-9/h8-10H,3-7H2,1-2H3;6-8H,3-5H2,1-2H3;7-8H,2-6H2,1H3/t;6-,7?,8?;7-/m.01/s1
InChIKeyGTDCPWBERXIZAN-QMCOOOIUSA-N
XLogP5.11
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

3,9-dimethyl-9-azabicyclo[3.3.1]nonane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
CID 157896755
3,9-Dimethyl-9-azabicyclo[3.3.1]nonane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;3-methyl-1-azabicyclo[2.2.2]octane
CID 157896756
1-tert-butyl-2-(2,2-dimethylpropyl)piperidine;(2S)-1-tert-butyl-2-methylpiperidine;(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;(2S)-1,2-ditert-butylpiperidine;ethane;propane
CID 158654218
1-tert-butyl-2-(2,2-dimethylpropyl)piperidine;1-tert-butyl-2-methylpiperidine;(2S)-1-tert-butyl-2-methylpiperidine;(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpiperidine;1,3-ditert-butylpiperidine;ethane
CID 159665952
2-[[2-(1-Azabicyclo[2.2.1]heptan-4-ylmethyl)-1-azabicyclo[2.2.2]octan-4-yl]methyl]-5-methyl-1-azabicyclo[3.3.1]nonane
CID 170443168

Frequently Asked Questions

What is the IUPAC name of (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane (CID 158358139) is (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane is CC1CC2CCCC(C1)N2C.C[C@@H]1CN2CCC1CC2.C[C@H]1CC2CCC1N2C.
What is the InChIKey of (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane?
The InChIKey is GTDCPWBERXIZAN-QMCOOOIUSA-N. The full InChI is InChI=1S/C10H19N.2C8H15N/c1-8-6-9-4-3-5-10(7-8)11(9)2;1-6-5-7-3-4-8(6)9(7)2;1-7-6-9-4-2-8(7)3-5-9/h8-10H,3-7H2,1-2H3;6-8H,3-5H2,1-2H3;7-8H,2-6H2,1H3/t;6-,7?,8?;7-/m.01/s1.
What are the key properties of (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane?
(2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane has a molecular weight of 403.70 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7-dimethyl-7-azabicyclo[2.2.1]heptane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 158358139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).