N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide

C29H25N7O2 — CID 145036276

About N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide

N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 145036276) has the molecular formula C29H25N7O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 145036276
• Molecular Formula: C29H25N7O2
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)/C(c4ccoc4)=C\C=C/CN5)c3c2)c1)C1CCC1
• InChI: InChI=1S/C29H25N7O2/c37-29(17-4-3-5-17)32-21-12-20(14-30-15-21)18-7-8-24-23(13-18)26(36-35-24)28-33-25-22(19-9-11-38-16-19)6-1-2-10-31-27(25)34-28/h1-2,6-9,11-17,31H,3-5,10H2,(H,32,37)(H,33,34)(H,35,36)/b2-1-,22-6-
• InChIKey: YUAGFFMHHMXQNT-BPUYMYEUSA-N
• XLogP: 5.76
• TPSA: 124.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The IUPAC name of N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 145036276) is N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The canonical SMILES for N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)/C(c4ccoc4)=C\C=C/CN5)c3c2)c1)C1CCC1.

What is the InChIKey of N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The InChIKey is YUAGFFMHHMXQNT-BPUYMYEUSA-N. The full InChI is InChI=1S/C29H25N7O2/c37-29(17-4-3-5-17)32-21-12-20(14-30-15-21)18-7-8-24-23(13-18)26(36-35-24)28-33-25-22(19-9-11-38-16-19)6-1-2-10-31-27(25)34-28/h1-2,6-9,11-17,31H,3-5,10H2,(H,32,37)(H,33,34)(H,35,36)/b2-1-,22-6-.

What are the key properties of N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 503.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[(6Z,8Z)-9-(furan-3-yl)-4,5-dihydro-1H-imidazo[4,5-b]azocin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 145036276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).