3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C27H40N2O — CID 134818054

IUPAC3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CN(C34CC5CC(CC(C5)C3)C4)CC1CN(C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C27H40N2O/c30-25-23-13-28(26-7-17-1-18(8-26)3-19(2-17)9-26)14-24(25)16-29(15-23)27-10-20-4-21(11-27)6-22(5-20)12-27/h17-24H,1-16H2
InChIKeyVNYMTUSVDKHBDE-UHFFFAOYSA-N
MW408.63 g/mol
LogP4.36
Rot. Bonds2

About 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 134818054) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID134818054
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CN(C34CC5CC(CC(C5)C3)C4)CC1CN(C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C27H40N2O/c30-25-23-13-28(26-7-17-1-18(8-26)3-19(2-17)9-26)14-24(25)16-29(15-23)27-10-20-4-21(11-27)6-22(5-20)12-27/h17-24H,1-16H2
InChIKeyVNYMTUSVDKHBDE-UHFFFAOYSA-N
XLogP4.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 134818054) is 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is O=C1C2CN(C34CC5CC(CC(C5)C3)C4)CC1CN(C13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is VNYMTUSVDKHBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c30-25-23-13-28(26-7-17-1-18(8-26)3-19(2-17)9-26)14-24(25)16-29(15-23)27-10-20-4-21(11-27)6-22(5-20)12-27/h17-24H,1-16H2.
What are the key properties of 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 408.63 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 134818054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).