(3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione

C44H52N10O3 — CID 170624747

About (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione

(3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione (PubChem CID 170624747) has the molecular formula C44H52N10O3 and a molecular weight of 768.97 g/mol. Its IUPAC name is (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
• PubChem CID: 170624747
• Molecular Formula: C44H52N10O3
• Molecular Weight: 768.97 g/mol
• Exact Mass: 768.42
• IUPAC Name: (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1nccc(C2CCN(C3CCC(c4cccc5c4CCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)n1
• InChI: InChI=1S/C44H52N10O3/c45-42-39(24-36(49-50-42)34-4-1-2-7-40(34)55)52-25-30-12-13-31(26-52)54(30)44-46-20-16-35(47-44)28-17-21-51(22-18-28)29-10-8-27(9-11-29)32-5-3-6-37-33(32)19-23-53(37)38-14-15-41(56)48-43(38)57/h1-7,16,20,24,27-31,38,55H,8-15,17-19,21-23,25-26H2,(H2,45,50)(H,48,56,57)/t27?,29?,30-,31+,38-/m0/s1
• InChIKey: QSXCPGXXDRNWDI-YPVAABMPSA-N
• XLogP: 5.15
• TPSA: 156.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione (CID 170624747) is (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1N1C[C@H]2CC[C@@H](C1)N2c1nccc(C2CCN(C3CCC(c4cccc5c4CCN5[C@H]4CCC(=O)NC4=O)CC3)CC2)n1.

What is the InChIKey of (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The InChIKey is QSXCPGXXDRNWDI-YPVAABMPSA-N. The full InChI is InChI=1S/C44H52N10O3/c45-42-39(24-36(49-50-42)34-4-1-2-7-40(34)55)52-25-30-12-13-31(26-52)54(30)44-46-20-16-35(47-44)28-17-21-51(22-18-28)29-10-8-27(9-11-29)32-5-3-6-37-33(32)19-23-53(37)38-14-15-41(56)48-43(38)57/h1-7,16,20,24,27-31,38,55H,8-15,17-19,21-23,25-26H2,(H2,45,50)(H,48,56,57)/t27?,29?,30-,31+,38-/m0/s1.

What are the key properties of (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

(3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione has a molecular weight of 768.97 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170624747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).