tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C70H77N15O10 — CID 159668747

About tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 159668747) has the molecular formula C70H77N15O10 and a molecular weight of 1288.48 g/mol. Its IUPAC name is tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

• Compound Name: tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• PubChem CID: 159668747
• Molecular Formula: C70H77N15O10
• Molecular Weight: 1288.48 g/mol
• Exact Mass: 1287.60
• IUPAC Name: tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• SMILES: COc1ccc2c(c1)C(=O)N(C(=O)OC(C)(C)C)c1cccc(n1)-c1nncn1CC/C=C/C2.COc1ccc2c(c1)C(=O)N(C(=O)OC(C)(C)C)c1cccc(n1)-c1nncn1CCCCC2.COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCC2
• InChI: InChI=1S/C25H29N5O4.C25H27N5O4.C20H21N5O2/c2*1-25(2,3)34-24(32)30-21-11-8-10-20(27-21)22-28-26-16-29(22)14-7-5-6-9-17-12-13-18(33-4)15-19(17)23(30)31;1-27-15-10-9-14-6-3-2-4-11-25-13-21-24-19(25)17-7-5-8-18(22-17)23-20(26)16(14)12-15/h8,10-13,15-16H,5-7,9,14H2,1-4H3;5-6,8,10-13,15-16H,7,9,14H2,1-4H3;5,7-10,12-13H,2-4,6,11H2,1H3,(H,22,23,26)/b;6-5+
• InChIKey: MTTBEGWWCRGOSG-AUNBPGBOSA-N
• XLogP: 12.42
• TPSA: 280.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 3
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.48
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The IUPAC name of tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 159668747) is tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

What is the SMILES notation for tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The canonical SMILES for tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is COc1ccc2c(c1)C(=O)N(C(=O)OC(C)(C)C)c1cccc(n1)-c1nncn1CC/C=C/C2.COc1ccc2c(c1)C(=O)N(C(=O)OC(C)(C)C)c1cccc(n1)-c1nncn1CCCCC2.COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCC2.

What is the InChIKey of tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The InChIKey is MTTBEGWWCRGOSG-AUNBPGBOSA-N. The full InChI is InChI=1S/C25H29N5O4.C25H27N5O4.C20H21N5O2/c2*1-25(2,3)34-24(32)30-21-11-8-10-20(27-21)22-28-26-16-29(22)14-7-5-6-9-17-12-13-18(33-4)15-19(17)23(30)31;1-27-15-10-9-14-6-3-2-4-11-25-13-21-24-19(25)17-7-5-8-18(22-17)23-20(26)16(14)12-15/h8,10-13,15-16H,5-7,9,14H2,1-4H3;5-6,8,10-13,15-16H,7,9,14H2,1-4H3;5,7-10,12-13H,2-4,6,11H2,1H3,(H,22,23,26)/b;6-5+;.

What are the key properties of tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 1288.48 g/mol, XLogP of 12.42, 3 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (9E)-15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,9,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 15-methoxy-18-oxo-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 159668747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).