6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one

C23H20N4O — CID 155923387

IUPAC6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one
SMILESO=c1c2ccc(N3CCNCC3)cc2nc2n1Cc1cc3ccccc3cc1-2
InChIInChI=1S/C23H20N4O/c28-23-19-6-5-18(26-9-7-24-8-10-26)13-21(19)25-22-20-12-16-4-2-1-3-15(16)11-17(20)14-27(22)23/h1-6,11-13,24H,7-10,14H2
InChIKeyDBPZYXSYOTUTRI-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.99
Rot. Bonds1

About 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one

6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one (PubChem CID 155923387) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one.

Molecular Properties

Compound Name6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one
PubChem CID155923387
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one
SMILESO=c1c2ccc(N3CCNCC3)cc2nc2n1Cc1cc3ccccc3cc1-2
InChIInChI=1S/C23H20N4O/c28-23-19-6-5-18(26-9-7-24-8-10-26)13-21(19)25-22-20-12-16-4-2-1-3-15(16)11-17(20)14-27(22)23/h1-6,11-13,24H,7-10,14H2
InChIKeyDBPZYXSYOTUTRI-UHFFFAOYSA-N
XLogP2.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one?
The IUPAC name of 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one (CID 155923387) is 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one.
What is the SMILES notation for 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one?
The canonical SMILES for 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one is O=c1c2ccc(N3CCNCC3)cc2nc2n1Cc1cc3ccccc3cc1-2.
What is the InChIKey of 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one?
The InChIKey is DBPZYXSYOTUTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c28-23-19-6-5-18(26-9-7-24-8-10-26)13-21(19)25-22-20-12-16-4-2-1-3-15(16)11-17(20)14-27(22)23/h1-6,11-13,24H,7-10,14H2.
What are the key properties of 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one?
6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one has a molecular weight of 368.44 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-yl-3,11-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,13,15,17,19-nonaen-10-one is sourced from PubChem (CID 155923387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).