ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C45H58N6O4 — CID 157359435

About ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 157359435) has the molecular formula C45H58N6O4 and a molecular weight of 747.00 g/mol. Its IUPAC name is ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

• Compound Name: ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
• PubChem CID: 157359435
• Molecular Formula: C45H58N6O4
• Molecular Weight: 747.00 g/mol
• Exact Mass: 746.45
• IUPAC Name: ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
• SMILES: CCN1C(=O)C(CC)(CC)c2cc3[nH]c4c(c3cc21)CCCCC4=O.CCN1C(=O)C(CC)(CC)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCO
• InChI: InChI=1S/C22H26N4O.C21H26N2O2.C2H6O/c1-4-22(5-2)16-11-17-15(10-18(16)26(6-3)21(22)27)14-9-7-8-13-12-23-25-19(13)20(14)24-17;1-4-21(5-2)15-12-16-14(11-17(15)23(6-3)20(21)25)13-9-7-8-10-18(24)19(13)22-16;1-2-3/h10-12,24H,4-9H2,1-3H3,(H,23,25);11-12,22H,4-10H2,1-3H3;3H,2H2,1H3
• InChIKey: BILPZZUOBYHEDY-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 138.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.00
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?

The IUPAC name of ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 157359435) is ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

What is the SMILES notation for ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?

The canonical SMILES for ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CCN1C(=O)C(CC)(CC)c2cc3[nH]c4c(c3cc21)CCCCC4=O.CCN1C(=O)C(CC)(CC)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCO.

What is the InChIKey of ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?

The InChIKey is BILPZZUOBYHEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.C21H26N2O2.C2H6O/c1-4-22(5-2)16-11-17-15(10-18(16)26(6-3)21(22)27)14-9-7-8-13-12-23-25-19(13)20(14)24-17;1-4-21(5-2)15-12-16-14(11-17(15)23(6-3)20(21)25)13-9-7-8-10-18(24)19(13)22-16;1-2-3/h10-12,24H,4-9H2,1-3H3,(H,23,25);11-12,22H,4-10H2,1-3H3;3H,2H2,1H3.

What are the key properties of ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?

ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 747.00 g/mol, XLogP of 8.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 157359435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).