3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

C24H28N6O2 — CID 139073768

IUPAC3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESCCN1CN2C(=O)N3CN(CC)CN4C(=O)N(C1)C2(c1ccccc1)C34c1ccccc1
InChIInChI=1S/C24H28N6O2/c1-3-25-15-27-21(31)29-17-26(4-2)18-30-22(32)28(16-25)23(27,19-11-7-5-8-12-19)24(29,30)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyPAIMGKZXCOAGJZ-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.67
Rot. Bonds4

About 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (PubChem CID 139073768) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.

Molecular Properties

Compound Name3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
PubChem CID139073768
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESCCN1CN2C(=O)N3CN(CC)CN4C(=O)N(C1)C2(c1ccccc1)C34c1ccccc1
InChIInChI=1S/C24H28N6O2/c1-3-25-15-27-21(31)29-17-26(4-2)18-30-22(32)28(16-25)23(27,19-11-7-5-8-12-19)24(29,30)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyPAIMGKZXCOAGJZ-UHFFFAOYSA-N
XLogP2.67
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione with MolForge

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Related Compounds

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CID 657701
1-ethyl-3,4,6-trimethyl-3a,6a-diphenyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
CID 657743
4-Isopropyl-1,3-dimethyl-3a,6a-diphenyl-tetrahydro-imidazo[4,5-d]imidazole-2,5-dione
CID 3801864
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CID 27087822
(8aR)-2-cyclohexyl-7-[(2-methylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368651
3,4-Dimethyl-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 14398563
2-Imidazolidinone, 1,3-dimethyl-4,5-diphenyl-, (4S,5S)-
CID 11219330
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Frequently Asked Questions

What is the IUPAC name of 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The IUPAC name of 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (CID 139073768) is 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.
What is the SMILES notation for 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The canonical SMILES for 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is CCN1CN2C(=O)N3CN(CC)CN4C(=O)N(C1)C2(c1ccccc1)C34c1ccccc1.
What is the InChIKey of 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The InChIKey is PAIMGKZXCOAGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-3-25-15-27-21(31)29-17-26(4-2)18-30-22(32)28(16-25)23(27,19-11-7-5-8-12-19)24(29,30)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3.
What are the key properties of 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione has a molecular weight of 432.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diethyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is sourced from PubChem (CID 139073768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).