N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide

C52H56N6O8 — CID 59322872

About N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide

N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide (PubChem CID 59322872) has the molecular formula C52H56N6O8 and a molecular weight of 893.05 g/mol. Its IUPAC name is N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide
• PubChem CID: 59322872
• Molecular Formula: C52H56N6O8
• Molecular Weight: 893.05 g/mol
• Exact Mass: 892.42
• IUPAC Name: N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide
• SMILES: COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)CCNC(=O)CCCCCCC(=O)NCCN(C)CCN1C(=O)c3ccc(OC)c4cc5ccccc5c(c34)C1=O)C2=O
• InChI: InChI=1S/C52H56N6O8/c1-55(27-29-57-49(61)37-19-21-41(65-3)39-31-33-13-9-11-15-35(33)47(45(37)39)51(57)63)25-23-53-43(59)17-7-5-6-8-18-44(60)54-24-26-56(2)28-30-58-50(62)38-20-22-42(66-4)40-32-34-14-10-12-16-36(34)48(46(38)40)52(58)64/h9-16,19-22,31-32H,5-8,17-18,23-30H2,1-4H3,(H,53,59)(H,54,60)
• InChIKey: CCWWFHICIOHORG-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 157.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.05
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide?

The IUPAC name of N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide (CID 59322872) is N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide.

What is the SMILES notation for N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide?

The canonical SMILES for N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide is COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)CCNC(=O)CCCCCCC(=O)NCCN(C)CCN1C(=O)c3ccc(OC)c4cc5ccccc5c(c34)C1=O)C2=O.

What is the InChIKey of N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide?

The InChIKey is CCWWFHICIOHORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N6O8/c1-55(27-29-57-49(61)37-19-21-41(65-3)39-31-33-13-9-11-15-35(33)47(45(37)39)51(57)63)25-23-53-43(59)17-7-5-6-8-18-44(60)54-24-26-56(2)28-30-58-50(62)38-20-22-42(66-4)40-32-34-14-10-12-16-36(34)48(46(38)40)52(58)64/h9-16,19-22,31-32H,5-8,17-18,23-30H2,1-4H3,(H,53,59)(H,54,60).

What are the key properties of N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide?

N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide has a molecular weight of 893.05 g/mol, XLogP of 6.65, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]octanediamide is sourced from PubChem (CID 59322872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).