15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione

C25H24N4O4 — CID 57401022

IUPAC15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
SMILESO=C(CCC(=O)N1CCNCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIInChI=1S/C25H24N4O4/c30-18(6-7-19(31)29-10-8-26-9-11-29)13-4-5-17-16(12-13)20-22-21(24(32)28-25(22)33)14-2-1-3-15(14)23(20)27-17/h4-5,12,26-27H,1-3,6-11H2,(H,28,32,33)
InChIKeyCWYBOMZPIGUTEV-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.09
Rot. Bonds4

About 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione

15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione (PubChem CID 57401022) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione.

Molecular Properties

Compound Name15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
PubChem CID57401022
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
SMILESO=C(CCC(=O)N1CCNCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
InChIInChI=1S/C25H24N4O4/c30-18(6-7-19(31)29-10-8-26-9-11-29)13-4-5-17-16(12-13)20-22-21(24(32)28-25(22)33)14-2-1-3-15(14)23(20)27-17/h4-5,12,26-27H,1-3,6-11H2,(H,28,32,33)
InChIKeyCWYBOMZPIGUTEV-UHFFFAOYSA-N
XLogP2.09
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione?
The IUPAC name of 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione (CID 57401022) is 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione.
What is the SMILES notation for 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione?
The canonical SMILES for 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione is O=C(CCC(=O)N1CCNCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4.
What is the InChIKey of 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione?
The InChIKey is CWYBOMZPIGUTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-18(6-7-19(31)29-10-8-26-9-11-29)13-4-5-17-16(12-13)20-22-21(24(32)28-25(22)33)14-2-1-3-15(14)23(20)27-17/h4-5,12,26-27H,1-3,6-11H2,(H,28,32,33).
What are the key properties of 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione?
15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione has a molecular weight of 444.49 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-oxo-4-piperazin-1-ylbutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione is sourced from PubChem (CID 57401022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).