3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione

C39H53N11O4 — CID 166768357

About 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione

3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione (PubChem CID 166768357) has the molecular formula C39H53N11O4 and a molecular weight of 739.93 g/mol. Its IUPAC name is 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione
• PubChem CID: 166768357
• Molecular Formula: C39H53N11O4
• Molecular Weight: 739.93 g/mol
• Exact Mass: 739.43
• IUPAC Name: 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione
• SMILES: C=C1CC(N2CCN(CC3CCN(CCN4CCN(c5cc(-c6n[nH]c7ccc(N)cc67)ccn5)CC4)CC3)CC2)OCN(C2CCC(=O)NC2=O)C1=O
• InChI: InChI=1S/C39H53N11O4/c1-27-22-36(54-26-50(39(27)53)33-4-5-35(51)42-38(33)52)49-20-16-47(17-21-49)25-28-7-10-45(11-8-28)12-13-46-14-18-48(19-15-46)34-23-29(6-9-41-34)37-31-24-30(40)2-3-32(31)43-44-37/h2-3,6,9,23-24,28,33,36H,1,4-5,7-8,10-22,25-26,40H2,(H,43,44)(H,42,51,52)
• InChIKey: RDIIUFUDGBYQBP-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 159.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.93
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione (CID 166768357) is 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione is C=C1CC(N2CCN(CC3CCN(CCN4CCN(c5cc(-c6n[nH]c7ccc(N)cc67)ccn5)CC4)CC3)CC2)OCN(C2CCC(=O)NC2=O)C1=O.

What is the InChIKey of 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione?

The InChIKey is RDIIUFUDGBYQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N11O4/c1-27-22-36(54-26-50(39(27)53)33-4-5-35(51)42-38(33)52)49-20-16-47(17-21-49)25-28-7-10-45(11-8-28)12-13-46-14-18-48(19-15-46)34-23-29(6-9-41-34)37-31-24-30(40)2-3-32(31)43-44-37/h2-3,6,9,23-24,28,33,36H,1,4-5,7-8,10-22,25-26,40H2,(H,43,44)(H,42,51,52).

What are the key properties of 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione?

3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione has a molecular weight of 739.93 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[1-[2-[4-[4-(5-amino-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5-methylidene-4-oxo-1,3-oxazepan-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166768357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).