3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione

C45H54N10O6 — CID 170625608

About 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione

3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione (PubChem CID 170625608) has the molecular formula C45H54N10O6 and a molecular weight of 830.99 g/mol. Its IUPAC name is 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione
• PubChem CID: 170625608
• Molecular Formula: C45H54N10O6
• Molecular Weight: 830.99 g/mol
• Exact Mass: 830.42
• IUPAC Name: 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione
• SMILES: CN(c1cccc(N2CCN(CC(=O)N3CCC(Oc4cccc(N5[C@@H]6COC[C@H]5CN(c5cc(-c7ccccc7O)nnc5N)C6)c4)CC3)CC2)c1)C1CCC(=O)NC1=O
• InChI: InChI=1S/C45H54N10O6/c1-50(39-12-13-42(57)47-45(39)59)30-6-4-7-31(22-30)52-20-18-51(19-21-52)27-43(58)53-16-14-35(15-17-53)61-36-9-5-8-32(23-36)55-33-25-54(26-34(55)29-60-28-33)40-24-38(48-49-44(40)46)37-10-2-3-11-41(37)56/h2-11,22-24,33-35,39,56H,12-21,25-29H2,1H3,(H2,46,49)(H,47,57,59)/t33-,34+,39?
• InChIKey: XMVQJEWMTCHOQC-AMLBMYBGSA-N
• XLogP: 2.96
• TPSA: 173.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.99
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione (CID 170625608) is 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione is CN(c1cccc(N2CCN(CC(=O)N3CCC(Oc4cccc(N5[C@@H]6COC[C@H]5CN(c5cc(-c7ccccc7O)nnc5N)C6)c4)CC3)CC2)c1)C1CCC(=O)NC1=O.

What is the InChIKey of 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione?

The InChIKey is XMVQJEWMTCHOQC-AMLBMYBGSA-N. The full InChI is InChI=1S/C45H54N10O6/c1-50(39-12-13-42(57)47-45(39)59)30-6-4-7-31(22-30)52-20-18-51(19-21-52)27-43(58)53-16-14-35(15-17-53)61-36-9-5-8-32(23-36)55-33-25-54(26-34(55)29-60-28-33)40-24-38(48-49-44(40)46)37-10-2-3-11-41(37)56/h2-11,22-24,33-35,39,56H,12-21,25-29H2,1H3,(H2,46,49)(H,47,57,59)/t33-,34+,39?.

What are the key properties of 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione?

3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione has a molecular weight of 830.99 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione is sourced from PubChem (CID 170625608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).