3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C29H44N2O — CID 134818073

IUPAC3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C34CC5CC(CC(C5)C3)C4)CC(C)(CN(C34CC5CC(CC(C5)C3)C4)C1)C2=O
InChIInChI=1S/C29H44N2O/c1-26-15-30(28-9-19-3-20(10-28)5-21(4-19)11-28)17-27(2,25(26)32)18-31(16-26)29-12-22-6-23(13-29)8-24(7-22)14-29/h19-24H,3-18H2,1-2H3
InChIKeyXCOJKFWMGDHRBI-UHFFFAOYSA-N
MW436.68 g/mol
LogP5.14
Rot. Bonds2

About 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 134818073) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID134818073
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC Name3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC12CN(C34CC5CC(CC(C5)C3)C4)CC(C)(CN(C34CC5CC(CC(C5)C3)C4)C1)C2=O
InChIInChI=1S/C29H44N2O/c1-26-15-30(28-9-19-3-20(10-28)5-21(4-19)11-28)17-27(2,25(26)32)18-31(16-26)29-12-22-6-23(13-29)8-24(7-22)14-29/h19-24H,3-18H2,1-2H3
InChIKeyXCOJKFWMGDHRBI-UHFFFAOYSA-N
XLogP5.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 134818054
5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 586797
1,3-bis(1-adamantyl)imidazolidine;hydrochloride
CID 131637532
5,7-dimethyl-2-propan-2-yl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 774622
1-(1-adamantyl)-3-ethylimidazolidine-2,4,5-trione
CID 92519158
(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane
CID 101019759
7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373
1-(1-adamantyl)-1,3-diazinane-2,4,6-trione
CID 112597692
2,2,5-trimethyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 752762
1-methyladamantan-2-ol
CID 12697517
adamantane;1-methyladamantane
CID 53425859
3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione
CID 163792934

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 134818073) is 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CC12CN(C34CC5CC(CC(C5)C3)C4)CC(C)(CN(C34CC5CC(CC(C5)C3)C4)C1)C2=O.
What is the InChIKey of 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is XCOJKFWMGDHRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O/c1-26-15-30(28-9-19-3-20(10-28)5-21(4-19)11-28)17-27(2,25(26)32)18-31(16-26)29-12-22-6-23(13-29)8-24(7-22)14-29/h19-24H,3-18H2,1-2H3.
What are the key properties of 3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 436.68 g/mol, XLogP of 5.14, 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)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 134818073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).