1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide

C30H44N2O2 — CID 171722423

IUPAC1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C12CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)(CC1)CC2
InChIInChI=1S/C30H44N2O2/c33-25(31-29-13-19-7-20(14-29)9-21(8-19)15-29)27-1-2-28(5-3-27,6-4-27)26(34)32-30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,1-18H2,(H,31,33)(H,32,34)
InChIKeyFDTOQAZMPIWWQC-UHFFFAOYSA-N
MW464.69 g/mol
LogP5.50
Rot. Bonds4

About 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide

1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide (PubChem CID 171722423) has the molecular formula C30H44N2O2 and a molecular weight of 464.69 g/mol. Its IUPAC name is 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
PubChem CID171722423
Molecular FormulaC30H44N2O2
Molecular Weight464.69 g/mol
Exact Mass464.34
IUPAC Name1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C12CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)(CC1)CC2
InChIInChI=1S/C30H44N2O2/c33-25(31-29-13-19-7-20(14-29)9-21(8-19)15-29)27-1-2-28(5-3-27,6-4-27)26(34)32-30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,1-18H2,(H,31,33)(H,32,34)
InChIKeyFDTOQAZMPIWWQC-UHFFFAOYSA-N
XLogP5.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide 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

1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide
CID 171722498
(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
CID 7732542
N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide
CID 171577279
N-(1-adamantyl)-3-aminooxolane-3-carboxamide
CID 64891486
N,2-bis(1-adamantyl)-2-oxoethanethioamide
CID 101478286
N-(1-adamantyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80593135
(2S)-N-(1-adamantyl)-2-aminopropanamide;hydrochloride
CID 119261551
N-(1-adamantyl)-1-(aminomethyl)-3-methylcyclobutane-1-carboxamide
CID 80587740
N-(1-adamantyl)-2-amino-2-ethylbutanamide
CID 79810373
4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 22090292
N-(1-adamantyl)-3-amino-2-methylbutanamide
CID 113416044
N,2-bis(1-adamantyl)acetamide
CID 3906383

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide (CID 171722423) is 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)C12CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)(CC1)CC2.
What is the InChIKey of 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide?
The InChIKey is FDTOQAZMPIWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O2/c33-25(31-29-13-19-7-20(14-29)9-21(8-19)15-29)27-1-2-28(5-3-27,6-4-27)26(34)32-30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,1-18H2,(H,31,33)(H,32,34).
What are the key properties of 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide?
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide has a molecular weight of 464.69 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide is sourced from PubChem (CID 171722423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).