6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione

C26H13N3O4 — CID 171441362

IUPAC6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione
SMILESO=C1C(=Cc2cc3c4c(c2)Oc2ccccc2N4c2ccccc2O3)C(=O)c2nccnc21
InChIInChI=1S/C26H13N3O4/c30-25-15(26(31)23-22(25)27-9-10-28-23)11-14-12-20-24-21(13-14)33-19-8-4-2-6-17(19)29(24)16-5-1-3-7-18(16)32-20/h1-13H
InChIKeyDMNKGYSEIIUXOE-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.62
Rot. Bonds1

About 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione

6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione (PubChem CID 171441362) has the molecular formula C26H13N3O4 and a molecular weight of 431.41 g/mol. Its IUPAC name is 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione.

Molecular Properties

Compound Name6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione
PubChem CID171441362
Molecular FormulaC26H13N3O4
Molecular Weight431.41 g/mol
Exact Mass431.09
IUPAC Name6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione
SMILESO=C1C(=Cc2cc3c4c(c2)Oc2ccccc2N4c2ccccc2O3)C(=O)c2nccnc21
InChIInChI=1S/C26H13N3O4/c30-25-15(26(31)23-22(25)27-9-10-28-23)11-14-12-20-24-21(13-14)33-19-8-4-2-6-17(19)29(24)16-5-1-3-7-18(16)32-20/h1-13H
InChIKeyDMNKGYSEIIUXOE-UHFFFAOYSA-N
XLogP5.62
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione?
The IUPAC name of 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione (CID 171441362) is 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione.
What is the SMILES notation for 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione?
The canonical SMILES for 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione is O=C1C(=Cc2cc3c4c(c2)Oc2ccccc2N4c2ccccc2O3)C(=O)c2nccnc21.
What is the InChIKey of 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione?
The InChIKey is DMNKGYSEIIUXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N3O4/c30-25-15(26(31)23-22(25)27-9-10-28-23)11-14-12-20-24-21(13-14)33-19-8-4-2-6-17(19)29(24)16-5-1-3-7-18(16)32-20/h1-13H.
What are the key properties of 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione?
6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione has a molecular weight of 431.41 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-ylmethylidene)cyclopenta[b]pyrazine-5,7-dione is sourced from PubChem (CID 171441362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).