3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane

C25H46N2 — CID 58400651

IUPAC3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(CCC(CCC1CC3CCC(C1)N3C)C(C)(C)C)C2
InChIInChI=1S/C25H46N2/c1-25(2,3)20(8-6-18-14-21-10-11-22(15-18)26(21)4)9-7-19-16-23-12-13-24(17-19)27(23)5/h18-24H,6-17H2,1-5H3
InChIKeySIBKPZSLEBIDBY-UHFFFAOYSA-N
MW374.66 g/mol
LogP5.95
Rot. Bonds6

About 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane

3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 58400651) has the molecular formula C25H46N2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID58400651
Molecular FormulaC25H46N2
Molecular Weight374.66 g/mol
Exact Mass374.37
IUPAC Name3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CCC1CC(CCC(CCC1CC3CCC(C1)N3C)C(C)(C)C)C2
InChIInChI=1S/C25H46N2/c1-25(2,3)20(8-6-18-14-21-10-11-22(15-18)26(21)4)9-7-19-16-23-12-13-24(17-19)27(23)5/h18-24H,6-17H2,1-5H3
InChIKeySIBKPZSLEBIDBY-UHFFFAOYSA-N
XLogP5.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane (CID 58400651) is 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane is CN1C2CCC1CC(CCC(CCC1CC3CCC(C1)N3C)C(C)(C)C)C2.
What is the InChIKey of 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is SIBKPZSLEBIDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2/c1-25(2,3)20(8-6-18-14-21-10-11-22(15-18)26(21)4)9-7-19-16-23-12-13-24(17-19)27(23)5/h18-24H,6-17H2,1-5H3.
What are the key properties of 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane?
3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 374.66 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58400651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).