tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one

C45H52N16O6 — CID 165038890

About tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one

tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one (PubChem CID 165038890) has the molecular formula C45H52N16O6 and a molecular weight of 913.02 g/mol. Its IUPAC name is tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one.

Molecular Properties

• Compound Name: tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one
• PubChem CID: 165038890
• Molecular Formula: C45H52N16O6
• Molecular Weight: 913.02 g/mol
• Exact Mass: 912.43
• IUPAC Name: tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one
• SMILES: CNc1cc2nn3c(cnc13)C(=O)NC(C)CCn1ncc3cc(OC)c(cc31)N2.COc1cc2cnn3c2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)c2ncc(n2n1)C(=O)NC(C)CC3
• InChI: InChI=1S/C25H30N8O4.C20H22N8O2/c1-14-7-8-32-17-10-16(20(36-6)9-15(17)12-27-32)29-21-11-18(31(5)24(35)37-25(2,3)4)22-26-13-19(23(34)28-14)33(22)30-21;1-11-4-5-27-15-7-13(17(30-3)6-12(15)9-23-27)25-18-8-14(21-2)19-22-10-16(20(29)24-11)28(19)26-18/h9-14H,7-8H2,1-6H3,(H,28,34)(H,29,30);6-11,21H,4-5H2,1-3H3,(H,24,29)(H,25,26)
• InChIKey: NUTKCYUNANVKTA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 238.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.02
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one?

The IUPAC name of tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one (CID 165038890) is tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one.

What is the SMILES notation for tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one?

The canonical SMILES for tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one is CNc1cc2nn3c(cnc13)C(=O)NC(C)CCn1ncc3cc(OC)c(cc31)N2.COc1cc2cnn3c2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)c2ncc(n2n1)C(=O)NC(C)CC3.

What is the InChIKey of tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one?

The InChIKey is NUTKCYUNANVKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4.C20H22N8O2/c1-14-7-8-32-17-10-16(20(36-6)9-15(17)12-27-32)29-21-11-18(31(5)24(35)37-25(2,3)4)22-26-13-19(23(34)28-14)33(22)30-21;1-11-4-5-27-15-7-13(17(30-3)6-12(15)9-23-27)25-18-8-14(21-2)19-22-10-16(20(29)24-11)28(19)26-18/h9-14H,7-8H2,1-6H3,(H,28,34)(H,29,30);6-11,21H,4-5H2,1-3H3,(H,24,29)(H,25,26).

What are the key properties of tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one?

tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one has a molecular weight of 913.02 g/mol, XLogP of 6.12, 4 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(20-methoxy-12-methyl-10-oxo-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-23-yl)-N-methylcarbamate;20-methoxy-12-methyl-23-(methylamino)-2,4,5,7,11,15,16-heptazapentacyclo[13.5.2.23,6.05,9.018,22]tetracosa-1(20),3,6,8,16,18,21,23-octaen-10-one is sourced from PubChem (CID 165038890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).