1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate

C42H32N4O6 — CID 142347318

About 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate

1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate (PubChem CID 142347318) has the molecular formula C42H32N4O6 and a molecular weight of 688.74 g/mol. Its IUPAC name is 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate.

Molecular Properties

• Compound Name: 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate
• PubChem CID: 142347318
• Molecular Formula: C42H32N4O6
• Molecular Weight: 688.74 g/mol
• Exact Mass: 688.23
• IUPAC Name: 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate
• SMILES: CC.COC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23.O=c1c2ccccc2c2nccc3c4ccccc4n1c32
• InChI: InChI=1S/C22H16N2O5.C18H10N2O.C2H6/c1-27-16-9-8-12-17(20(16)28-2)21(25)24-15-7-5-4-6-11(15)13-10-14(22(26)29-3)23-18(12)19(13)24;21-18-14-7-2-1-6-12(14)16-17-13(9-10-19-16)11-5-3-4-8-15(11)20(17)18;1-2/h4-10H,1-3H3;1-10H;1-2H3
• InChIKey: XZWDIXAGFGOBIF-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 113.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.74
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate?

The IUPAC name of 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate (CID 142347318) is 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate.

What is the SMILES notation for 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate?

The canonical SMILES for 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate is CC.COC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23.O=c1c2ccccc2c2nccc3c4ccccc4n1c32.

What is the InChIKey of 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate?

The InChIKey is XZWDIXAGFGOBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5.C18H10N2O.C2H6/c1-27-16-9-8-12-17(20(16)28-2)21(25)24-15-7-5-4-6-11(15)13-10-14(22(26)29-3)23-18(12)19(13)24;21-18-14-7-2-1-6-12(14)16-17-13(9-10-19-16)11-5-3-4-8-15(11)20(17)18;1-2/h4-10H,1-3H3;1-10H;1-2H3.

What are the key properties of 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate?

1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate has a molecular weight of 688.74 g/mol, XLogP of 8.01, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;ethane;methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13(18),14,16-nonaene-10-carboxylate is sourced from PubChem (CID 142347318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).