N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide

C56H48N10O6 — CID 123928586

About N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide

N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 123928586) has the molecular formula C56H48N10O6 and a molecular weight of 957.06 g/mol. Its IUPAC name is N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 123928586
• Molecular Formula: C56H48N10O6
• Molecular Weight: 957.06 g/mol
• Exact Mass: 956.38
• IUPAC Name: N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
• SMILES: O=C(NC(C(=O)N1CCCC1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)c6cccnc6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C56H48N10O6/c67-53(35-15-7-19-57-27-35)63-49(33-11-3-1-4-12-33)55(69)65-21-9-17-43(65)51-59-29-41(61-51)37-23-39-31-72-46-26-38(24-40-32-71-45(25-37)47(39)48(40)46)42-30-60-52(62-42)44-18-10-22-66(44)56(70)50(34-13-5-2-6-14-34)64-54(68)36-16-8-20-58-28-36/h1-8,11-16,19-20,23-30,43-44,49-50H,9-10,17-18,21-22,31-32H2,(H,59,61)(H,60,62)(H,63,67)(H,64,68)
• InChIKey: BMXQAXUBEHKHFH-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.06
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?

The IUPAC name of N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide (CID 123928586) is N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide is O=C(NC(C(=O)N1CCCC1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)c6cccnc6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1)c1cccnc1.

What is the InChIKey of N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?

The InChIKey is BMXQAXUBEHKHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N10O6/c67-53(35-15-7-19-57-27-35)63-49(33-11-3-1-4-12-33)55(69)65-21-9-17-43(65)51-59-29-41(61-51)37-23-39-31-72-46-26-38(24-40-32-71-45(25-37)47(39)48(40)46)42-30-60-52(62-42)44-18-10-22-66(44)56(70)50(34-13-5-2-6-14-34)64-54(68)36-16-8-20-58-28-36/h1-8,11-16,19-20,23-30,43-44,49-50H,9-10,17-18,21-22,31-32H2,(H,59,61)(H,60,62)(H,63,67)(H,64,68).

What are the key properties of N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?

N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 957.06 g/mol, XLogP of 8.38, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-1-phenyl-2-[2-[5-[13-[2-[1-[2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 123928586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).