3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane

C52H98N6OS — CID 157287579

About 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane

3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane (PubChem CID 157287579) has the molecular formula C52H98N6OS and a molecular weight of 855.46 g/mol. Its IUPAC name is 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane.

Molecular Properties

• Compound Name: 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane
• PubChem CID: 157287579
• Molecular Formula: C52H98N6OS
• Molecular Weight: 855.46 g/mol
• Exact Mass: 854.75
• IUPAC Name: 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane
• SMILES: CC1C2CC1CN(C)C2.CC1C2CCC1CN(C)C2.CC1C2CCCC1CN(C)C2.CC1C2CN(C)CC12.CC1CC2COCC(C1)N2C.CC1CC2CSCC(C1)N2C
• InChI: InChI=1S/C10H19N.C9H17NO.C9H17NS.C9H17N.C8H15N.C7H13N/c1-8-9-4-3-5-10(8)7-11(2)6-9;2*1-7-3-8-5-11-6-9(4-7)10(8)2;1-7-8-3-4-9(7)6-10(2)5-8;1-6-7-3-8(6)5-9(2)4-7;1-5-6-3-8(2)4-7(5)6/h8-10H,3-7H2,1-2H3;2*7-9H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;5-7H,3-4H2,1-2H3
• InChIKey: BAKLEIKYDNJIQU-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 28.67 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.46
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane?

The IUPAC name of 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane (CID 157287579) is 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane.

What is the SMILES notation for 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane?

The canonical SMILES for 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane is CC1C2CC1CN(C)C2.CC1C2CCC1CN(C)C2.CC1C2CCCC1CN(C)C2.CC1C2CN(C)CC12.CC1CC2COCC(C1)N2C.CC1CC2CSCC(C1)N2C.

What is the InChIKey of 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane?

The InChIKey is BAKLEIKYDNJIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N.C9H17NO.C9H17NS.C9H17N.C8H15N.C7H13N/c1-8-9-4-3-5-10(8)7-11(2)6-9;2*1-7-3-8-5-11-6-9(4-7)10(8)2;1-7-8-3-4-9(7)6-10(2)5-8;1-6-7-3-8(6)5-9(2)4-7;1-5-6-3-8(2)4-7(5)6/h8-10H,3-7H2,1-2H3;2*7-9H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;5-7H,3-4H2,1-2H3.

What are the key properties of 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane?

3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane has a molecular weight of 855.46 g/mol, XLogP of 8.54, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-3-azabicyclo[3.1.1]heptane;3,6-dimethyl-3-azabicyclo[3.1.0]hexane;3,9-dimethyl-3-azabicyclo[3.3.1]nonane;3,8-dimethyl-3-azabicyclo[3.2.1]octane;7,9-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonane;7,9-dimethyl-3-thia-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 157287579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).