tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one

C63H78N18O12 — CID 159683886

About tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one

tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one (PubChem CID 159683886) has the molecular formula C63H78N18O12 and a molecular weight of 1279.43 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one
• PubChem CID: 159683886
• Molecular Formula: C63H78N18O12
• Molecular Weight: 1279.43 g/mol
• Exact Mass: 1278.60
• IUPAC Name: tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one
• SMILES: C/N=C(\NO)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1.C/N=C(\NOC(C)(C)C(=O)OC(C)(C)C)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1.CN1C(=O)C(C)(C)ON=C1[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1
• InChI: InChI=1S/C25H34N6O5.C21H24N6O4.C17H20N6O3/c1-24(2,3)35-22(32)25(4,5)36-28-21(26-6)20-19-17(13-27-29(19)7)18-14-30(20)23(33)31(18)34-15-16-11-9-8-10-12-16;1-21(2)19(28)24(3)18(23-31-21)17-16-14(10-22-25(16)4)15-11-26(17)20(29)27(15)30-12-13-8-6-5-7-9-13;1-18-16(20-25)15-14-12(8-19-21(14)2)13-9-22(15)17(24)23(13)26-10-11-6-4-3-5-7-11/h8-13,18,20H,14-15H2,1-7H3,(H,26,28);5-10,15,17H,11-12H2,1-4H3;3-8,13,15,25H,9-10H2,1-2H3,(H,18,20)/t18-,20-;15-,17-;13-,15-/m000/s1
• InChIKey: MVNUYIYMHVTOBC-AAAMMBJOSA-N
• XLogP: 6.41
• TPSA: 298.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.43
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one?

The IUPAC name of tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one (CID 159683886) is tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one.

What is the SMILES notation for tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one?

The canonical SMILES for tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one is C/N=C(\NO)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1.C/N=C(\NOC(C)(C)C(=O)OC(C)(C)C)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1.CN1C(=O)C(C)(C)ON=C1[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OCc1ccccc1.

What is the InChIKey of tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one?

The InChIKey is MVNUYIYMHVTOBC-AAAMMBJOSA-N. The full InChI is InChI=1S/C25H34N6O5.C21H24N6O4.C17H20N6O3/c1-24(2,3)35-22(32)25(4,5)36-28-21(26-6)20-19-17(13-27-29(19)7)18-14-30(20)23(33)31(18)34-15-16-11-9-8-10-12-16;1-21(2)19(28)24(3)18(23-31-21)17-16-14(10-22-25(16)4)15-11-26(17)20(29)27(15)30-12-13-8-6-5-7-9-13;1-18-16(20-25)15-14-12(8-19-21(14)2)13-9-22(15)17(24)23(13)26-10-11-6-4-3-5-7-11/h8-13,18,20H,14-15H2,1-7H3,(H,26,28);5-10,15,17H,11-12H2,1-4H3;3-8,13,15,25H,9-10H2,1-2H3,(H,18,20)/t18-,20-;15-,17-;13-,15-/m000/s1.

What are the key properties of tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one?

tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one has a molecular weight of 1279.43 g/mol, XLogP of 6.41, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one is sourced from PubChem (CID 159683886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).