3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)

C58H121N5 — CID 167581842

IUPAC3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)
SMILESC1CC2CC1CN2.C1CC2CCC(C1)CNC2.C1CC2CCC(C1)N2.C1CC2CCNC(C1)C2.C1CC2CNCC(C1)C2.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C
InChIInChI=1S/C9H17N.2C8H15N.C7H13N.C6H11N.5C4H10/c1-2-8-4-5-9(3-1)7-10-6-8;1-2-7-4-8(3-1)6-9-5-7;1-2-7-4-5-9-8(3-1)6-7;1-2-6-4-5-7(3-1)8-6;1-2-6-3-5(1)4-7-6;5*1-4(2)3/h8-10H,1-7H2;2*7-9H,1-6H2;6-8H,1-5H2;5-7H,1-4H2;5*4H,1-3H3
InChIKeyHGTWCJASQKQRRI-UHFFFAOYSA-N
MW888.64 g/mol
LogP15.08
Rot. Bonds

About 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)

3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane) (PubChem CID 167581842) has the molecular formula C58H121N5 and a molecular weight of 888.64 g/mol. Its IUPAC name is 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane).

Molecular Properties

Compound Name3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)
PubChem CID167581842
Molecular FormulaC58H121N5
Molecular Weight888.64 g/mol
Exact Mass887.96
IUPAC Name3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)
SMILESC1CC2CC1CN2.C1CC2CCC(C1)CNC2.C1CC2CCC(C1)N2.C1CC2CCNC(C1)C2.C1CC2CNCC(C1)C2.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C
InChIInChI=1S/C9H17N.2C8H15N.C7H13N.C6H11N.5C4H10/c1-2-8-4-5-9(3-1)7-10-6-8;1-2-7-4-8(3-1)6-9-5-7;1-2-7-4-5-9-8(3-1)6-7;1-2-6-4-5-7(3-1)8-6;1-2-6-3-5(1)4-7-6;5*1-4(2)3/h8-10H,1-7H2;2*7-9H,1-6H2;6-8H,1-5H2;5-7H,1-4H2;5*4H,1-3H3
InChIKeyHGTWCJASQKQRRI-UHFFFAOYSA-N
XLogP15.08
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.64
LogP ≤ 515.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane) with MolForge

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Related Compounds

(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)
CID 167611095
(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
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;2-azabicyclo[2.2.1]heptane;3-azabicyclo[3.1.1]heptane;2-azabicyclo[2.2.2]octane;3-azabicyclo[3.2.1]octane;2-azaspiro[3.4]octane;6-azaspiro[3.4]octane;bicyclo[4.1.0]heptane;bicyclo[3.2.1]octane;tetradecakis(2-methylpropane);3-oxa-9-azabicyclo[3.3.1]nonane;1-oxa-8-azaspiro[4.5]decane;5-oxa-8-azaspiro[3.5]nonane;spiro[3.3]heptane;spiro[3.5]nonane
CID 167539909
3-azabicyclo[4.3.1]decane;hydrochloride
CID 138040352
7-azabicyclo[4.2.2]decane
CID 18518507
2-azabicyclo[2.2.1]heptane;azane;hydrate
CID 175690647
2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;3λ6-thiaspiro[5.5]undecane 3,3-dioxide;pentakis(2-methylpropane);2-oxabicyclo[2.2.1]heptane;8-oxabicyclo[3.2.1]octane
CID 158885314
2-azabicyclo[2.2.2]octane;ethane
CID 176988087
2-azabicyclo[2.2.1]heptane;palladium(2+);diacetate
CID 175847987
8-azabicyclo[3.2.1]octane;hydron
CID 68548681
3-azabicyclo[3.2.2]nonane
CID 9240
3-thia-9-azabicyclo[5.2.1]decane
CID 118210544

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)?
The IUPAC name of 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane) (CID 167581842) is 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane).
What is the SMILES notation for 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)?
The canonical SMILES for 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane) is C1CC2CC1CN2.C1CC2CCC(C1)CNC2.C1CC2CCC(C1)N2.C1CC2CCNC(C1)C2.C1CC2CNCC(C1)C2.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.
What is the InChIKey of 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)?
The InChIKey is HGTWCJASQKQRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.2C8H15N.C7H13N.C6H11N.5C4H10/c1-2-8-4-5-9(3-1)7-10-6-8;1-2-7-4-8(3-1)6-9-5-7;1-2-7-4-5-9-8(3-1)6-7;1-2-6-4-5-7(3-1)8-6;1-2-6-3-5(1)4-7-6;5*1-4(2)3/h8-10H,1-7H2;2*7-9H,1-6H2;6-8H,1-5H2;5-7H,1-4H2;5*4H,1-3H3.
What are the key properties of 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)?
3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane) has a molecular weight of 888.64 g/mol, XLogP of 15.08, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane) is sourced from PubChem (CID 167581842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).