(1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane

C42H79N7 — CID 162190192

IUPAC(1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane
SMILESC1CC2CC(C1)N2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CNCC1C2.C1C[C@@H]2C[C@H]1CN2.CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C10H20N2.2C7H13N.3C6H11N/c1-12-8-4-10(5-9-12)2-6-11-7-3-10;1-2-7-3-6(1)4-8-5-7;1-2-6-4-5-7(3-1)8-6;2*1-2-6-3-5(1)4-7-6;1-2-5-4-6(3-1)7-5/h11H,2-9H2,1H3;2*6-8H,1-5H2;3*5-7H,1-4H2/t;;;5-,6+;;/m...0../s1
InChIKeyZQERQKFUILIJGY-ZKMIPERVSA-N
MW682.14 g/mol
LogP5.80
Rot. Bonds

About (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane

(1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane (PubChem CID 162190192) has the molecular formula C42H79N7 and a molecular weight of 682.14 g/mol. Its IUPAC name is (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane
PubChem CID162190192
Molecular FormulaC42H79N7
Molecular Weight682.14 g/mol
Exact Mass681.64
IUPAC Name(1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane
SMILESC1CC2CC(C1)N2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CNCC1C2.C1C[C@@H]2C[C@H]1CN2.CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C10H20N2.2C7H13N.3C6H11N/c1-12-8-4-10(5-9-12)2-6-11-7-3-10;1-2-7-3-6(1)4-8-5-7;1-2-6-4-5-7(3-1)8-6;2*1-2-6-3-5(1)4-7-6;1-2-5-4-6(3-1)7-5/h11H,2-9H2,1H3;2*6-8H,1-5H2;3*5-7H,1-4H2/t;;;5-,6+;;/m...0../s1
InChIKeyZQERQKFUILIJGY-ZKMIPERVSA-N
XLogP5.80
TPSA75.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.14
LogP ≤ 55.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane with MolForge

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Related Compounds

3-Azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;2,5-diazabicyclo[2.2.1]heptane;methane
CID 157489779
(1R)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;(2R,5S)-2,5-dimethylpiperidine
CID 158369855
1,3-dimethylpiperazine;2-methyl-2-azabicyclo[2.2.1]heptan-5-amine;2-methyl-2-azabicyclo[2.2.2]octan-5-amine;3-methyl-3-azabicyclo[3.2.1]octan-6-amine;(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methylazetidin-3-amine;6-methyl-6,8-diazabicyclo[3.2.2]nonane;4-methyl-1,4-diazabicyclo[3.2.1]octane;1-methylpiperazine;1-methylpiperidin-3-amine;1-methylpiperidin-4-amine;(1-methylpiperidin-3-yl)methanamine;(1-methylpiperidin-4-yl)methanamine;1,3,5-trimethylpiperazine
CID 159415765
Bis(2-tert-butyl-2-azabicyclo[2.2.1]heptane);3-tert-butyl-3-azabicyclo[3.1.1]heptane;bis(2-tert-butyl-2-azabicyclo[2.2.2]octane);3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;ethane
CID 167619112
Bis(2-tert-butyl-2-azabicyclo[2.2.1]heptane);3-tert-butyl-3-azabicyclo[3.1.1]heptane;2-tert-butyl-2-azabicyclo[2.2.2]octane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;ethane;2-propan-2-yl-2-azabicyclo[2.2.2]octane
CID 167664587

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane (CID 162190192) is (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane is C1CC2CC(C1)N2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CNCC1C2.C1C[C@@H]2C[C@H]1CN2.CN1CCC2(CCNCC2)CC1.
What is the InChIKey of (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is ZQERQKFUILIJGY-ZKMIPERVSA-N. The full InChI is InChI=1S/C10H20N2.2C7H13N.3C6H11N/c1-12-8-4-10(5-9-12)2-6-11-7-3-10;1-2-7-3-6(1)4-8-5-7;1-2-6-4-5-7(3-1)8-6;2*1-2-6-3-5(1)4-7-6;1-2-5-4-6(3-1)7-5/h11H,2-9H2,1H3;2*6-8H,1-5H2;3*5-7H,1-4H2/t;;;5-,6+;;/m...0../s1.
What are the key properties of (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane?
(1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 682.14 g/mol, XLogP of 5.80, 0 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;3-methyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 162190192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).