5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

C48H28N2O5 — CID 165018318

About 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (PubChem CID 165018318) has the molecular formula C48H28N2O5 and a molecular weight of 712.76 g/mol. Its IUPAC name is 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.

Molecular Properties

• Compound Name: 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
• PubChem CID: 165018318
• Molecular Formula: C48H28N2O5
• Molecular Weight: 712.76 g/mol
• Exact Mass: 712.20
• IUPAC Name: 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
• SMILES: COc1cc(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c(C)cc1-c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31
• InChI: InChI=1S/C48H28N2O5/c1-25-21-35(27-18-20-41-37(23-27)48(54)33-14-8-12-31-44(33)50(41)39-16-6-4-10-29(39)46(31)52)42(55-2)24-34(25)26-17-19-40-36(22-26)47(53)32-13-7-11-30-43(32)49(40)38-15-5-3-9-28(38)45(30)51/h3-24H,1-2H3
• InChIKey: KHKSCZHDABDOJQ-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 86.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.76
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?

The IUPAC name of 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (CID 165018318) is 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.

What is the SMILES notation for 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?

The canonical SMILES for 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is COc1cc(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c(C)cc1-c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31.

What is the InChIKey of 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?

The InChIKey is KHKSCZHDABDOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O5/c1-25-21-35(27-18-20-41-37(23-27)48(54)33-14-8-12-31-44(33)50(41)39-16-6-4-10-29(39)46(31)52)42(55-2)24-34(25)26-17-19-40-36(22-26)47(53)32-13-7-11-30-43(32)49(40)38-15-5-3-9-28(38)45(30)51/h3-24H,1-2H3.

What are the key properties of 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?

5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione has a molecular weight of 712.76 g/mol, XLogP of 9.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is sourced from PubChem (CID 165018318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).