6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C30H30N2O6 — CID 139077325

IUPAC6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(=O)C1(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2(C(C)=O)CCCCC2)C4=O)CCCCC1
InChIInChI=1S/C30H30N2O6/c1-17(33)29(13-5-3-6-14-29)31-25(35)19-9-11-21-24-22(12-10-20(23(19)24)26(31)36)28(38)32(27(21)37)30(18(2)34)15-7-4-8-16-30/h9-12H,3-8,13-16H2,1-2H3
InChIKeyDGQFJGMBXMMPIN-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.62
Rot. Bonds4

About 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 139077325) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID139077325
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(=O)C1(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2(C(C)=O)CCCCC2)C4=O)CCCCC1
InChIInChI=1S/C30H30N2O6/c1-17(33)29(13-5-3-6-14-29)31-25(35)19-9-11-21-24-22(12-10-20(23(19)24)26(31)36)28(38)32(27(21)37)30(18(2)34)15-7-4-8-16-30/h9-12H,3-8,13-16H2,1-2H3
InChIKeyDGQFJGMBXMMPIN-UHFFFAOYSA-N
XLogP4.62
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 139077325) is 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CC(=O)C1(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2(C(C)=O)CCCCC2)C4=O)CCCCC1.
What is the InChIKey of 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is DGQFJGMBXMMPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-17(33)29(13-5-3-6-14-29)31-25(35)19-9-11-21-24-22(12-10-20(23(19)24)26(31)36)28(38)32(27(21)37)30(18(2)34)15-7-4-8-16-30/h9-12H,3-8,13-16H2,1-2H3.
What are the key properties of 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 514.58 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(1-acetylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 139077325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).