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

C36H32N4O4 — CID 12770234

IUPAC6,13-bis(4-piperidin-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(N2CCCCC2)cc1)C(=O)N(c1ccc(N2CCCCC2)cc1)C3=O
InChIInChI=1S/C36H32N4O4/c41-33-27-15-17-29-32-30(36(44)40(35(29)43)26-13-9-24(10-14-26)38-21-5-2-6-22-38)18-16-28(31(27)32)34(42)39(33)25-11-7-23(8-12-25)37-19-3-1-4-20-37/h7-18H,1-6,19-22H2
InChIKeyIFHYXQQIHJPLHI-UHFFFAOYSA-N
MW584.68 g/mol
LogP6.42
Rot. Bonds4

About 6,13-bis(4-piperidin-1-ylphenyl)-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(4-piperidin-1-ylphenyl)-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 12770234) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 6,13-bis(4-piperidin-1-ylphenyl)-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(4-piperidin-1-ylphenyl)-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 CID12770234
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Name6,13-bis(4-piperidin-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(N2CCCCC2)cc1)C(=O)N(c1ccc(N2CCCCC2)cc1)C3=O
InChIInChI=1S/C36H32N4O4/c41-33-27-15-17-29-32-30(36(44)40(35(29)43)26-13-9-24(10-14-26)38-21-5-2-6-22-38)18-16-28(31(27)32)34(42)39(33)25-11-7-23(8-12-25)37-19-3-1-4-20-37/h7-18H,1-6,19-22H2
InChIKeyIFHYXQQIHJPLHI-UHFFFAOYSA-N
XLogP6.42
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,13-bis(4-piperidin-1-ylphenyl)-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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Related Compounds

1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 512832
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
6,13-bis(4-hydroxyphenyl)-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 1102901
6,13-bis(4-cyclopentylphenyl)-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 58934403
2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1014226
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110584051
[4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid
CID 66806890
4-[5,7,12,14-tetraoxo-13-(4-sulfonatophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonate
CID 132504062
3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110584172
6-(4-fluorophenyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 882704
2-naphthalen-2-yl-5-pyrrolidin-1-ylisoindole-1,3-dione
CID 168514746

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(4-piperidin-1-ylphenyl)-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(4-piperidin-1-ylphenyl)-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 12770234) is 6,13-bis(4-piperidin-1-ylphenyl)-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(4-piperidin-1-ylphenyl)-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(4-piperidin-1-ylphenyl)-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 O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(N2CCCCC2)cc1)C(=O)N(c1ccc(N2CCCCC2)cc1)C3=O.
What is the InChIKey of 6,13-bis(4-piperidin-1-ylphenyl)-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 IFHYXQQIHJPLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4/c41-33-27-15-17-29-32-30(36(44)40(35(29)43)26-13-9-24(10-14-26)38-21-5-2-6-22-38)18-16-28(31(27)32)34(42)39(33)25-11-7-23(8-12-25)37-19-3-1-4-20-37/h7-18H,1-6,19-22H2.
What are the key properties of 6,13-bis(4-piperidin-1-ylphenyl)-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(4-piperidin-1-ylphenyl)-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 584.68 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(4-piperidin-1-ylphenyl)-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 12770234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).