[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone

C32H39N7O4S — CID 171462529

About [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone

[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone (PubChem CID 171462529) has the molecular formula C32H39N7O4S and a molecular weight of 617.78 g/mol. Its IUPAC name is [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone
• PubChem CID: 171462529
• Molecular Formula: C32H39N7O4S
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.28
• IUPAC Name: [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3C/C=C\CCCCS(=O)(=O)N[C@@H]5C)n(C)c12
• InChI: InChI=1S/C32H39N7O4S/c1-19-24-11-9-20-16-27(38(30(20)34-24)13-7-5-4-6-8-14-44(41,42)36-19)31-35-25-15-21(17-28(43-3)29(25)37(31)2)32(40)39-22-10-12-26(39)23(33)18-22/h5,7,9,11,15-17,19,22-23,26,36H,4,6,8,10,12-14,18,33H2,1-3H3/b7-5-/t19-,22+,23-,26-/m1/s1
• InChIKey: BJKONLFOMIBOJZ-LWWCXPKZSA-N
• XLogP: 4.02
• TPSA: 137.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone?

The IUPAC name of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone (CID 171462529) is [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3C/C=C\CCCCS(=O)(=O)N[C@@H]5C)n(C)c12.

What is the InChIKey of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone?

The InChIKey is BJKONLFOMIBOJZ-LWWCXPKZSA-N. The full InChI is InChI=1S/C32H39N7O4S/c1-19-24-11-9-20-16-27(38(30(20)34-24)13-7-5-4-6-8-14-44(41,42)36-19)31-35-25-15-21(17-28(43-3)29(25)37(31)2)32(40)39-22-10-12-26(39)23(33)18-22/h5,7,9,11,15-17,19,22-23,26,36H,4,6,8,10,12-14,18,33H2,1-3H3/b7-5-/t19-,22+,23-,26-/m1/s1.

What are the key properties of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone?

[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone has a molecular weight of 617.78 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 171462529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).