N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide

C44H57N7O6 — CID 163825286

About N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide

N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide (PubChem CID 163825286) has the molecular formula C44H57N7O6 and a molecular weight of 779.98 g/mol. Its IUPAC name is N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide
• PubChem CID: 163825286
• Molecular Formula: C44H57N7O6
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.44
• IUPAC Name: N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCCC(CCCNC(=O)CCCCCCCCNc2cccc3c2C(=O)C(C2CCC(=O)NC2=O)CCC3=O)CC1
• InChI: InChI=1S/C44H57N7O6/c45-43-36(28-35(49-50-43)32-14-6-7-17-37(32)52)51-26-11-13-29(23-27-51)12-10-25-47-39(54)18-5-3-1-2-4-8-24-46-34-16-9-15-33-38(53)21-19-30(42(56)41(33)34)31-20-22-40(55)48-44(31)57/h6-7,9,14-17,28-31,46,52H,1-5,8,10-13,18-27H2,(H2,45,50)(H,47,54)(H,48,55,57)
• InChIKey: NYXYSFRDLYXIBZ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 196.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide?

The IUPAC name of N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide (CID 163825286) is N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide.

What is the SMILES notation for N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide?

The canonical SMILES for N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide is Nc1nnc(-c2ccccc2O)cc1N1CCCC(CCCNC(=O)CCCCCCCCNc2cccc3c2C(=O)C(C2CCC(=O)NC2=O)CCC3=O)CC1.

What is the InChIKey of N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide?

The InChIKey is NYXYSFRDLYXIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N7O6/c45-43-36(28-35(49-50-43)32-14-6-7-17-37(32)52)51-26-11-13-29(23-27-51)12-10-25-47-39(54)18-5-3-1-2-4-8-24-46-34-16-9-15-33-38(53)21-19-30(42(56)41(33)34)31-20-22-40(55)48-44(31)57/h6-7,9,14-17,28-31,46,52H,1-5,8,10-13,18-27H2,(H2,45,50)(H,47,54)(H,48,55,57).

What are the key properties of N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide?

N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide has a molecular weight of 779.98 g/mol, XLogP of 6.61, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azepan-4-yl]propyl]-9-[[6-(2,6-dioxopiperidin-3-yl)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulen-4-yl]amino]nonanamide is sourced from PubChem (CID 163825286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).