3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H62N10O5 — CID 165136821

About 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165136821) has the molecular formula C47H62N10O5 and a molecular weight of 847.08 g/mol. Its IUPAC name is 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165136821
• Molecular Formula: C47H62N10O5
• Molecular Weight: 847.08 g/mol
• Exact Mass: 846.49
• IUPAC Name: 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1c(N2CCC(CN3C[C@@H](C)N(CC4CCN(c5cc(C6NNc7ccc(OC8(C)CC8)cc76)ncn5)CC4)[C@@H](C)C3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C47H62N10O5/c1-29-23-53(25-31-11-17-54(18-12-31)39-8-6-34-36(44(39)61-4)27-57(46(34)60)40-9-10-42(58)50-45(40)59)24-30(2)56(29)26-32-13-19-55(20-14-32)41-22-38(48-28-49-41)43-35-21-33(62-47(3)15-16-47)5-7-37(35)51-52-43/h5-8,21-22,28-32,40,43,51-52H,9-20,23-27H2,1-4H3,(H,50,58,59)/t29-,30+,40?,43?
• InChIKey: FHCCQSUJYOWOIC-CQOIKQNGSA-N
• XLogP: 4.72
• TPSA: 147.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.08
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165136821) is 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1c(N2CCC(CN3C[C@@H](C)N(CC4CCN(c5cc(C6NNc7ccc(OC8(C)CC8)cc76)ncn5)CC4)[C@@H](C)C3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FHCCQSUJYOWOIC-CQOIKQNGSA-N. The full InChI is InChI=1S/C47H62N10O5/c1-29-23-53(25-31-11-17-54(18-12-31)39-8-6-34-36(44(39)61-4)27-57(46(34)60)40-9-10-42(58)50-45(40)59)24-30(2)56(29)26-32-13-19-55(20-14-32)41-22-38(48-28-49-41)43-35-21-33(62-47(3)15-16-47)5-7-37(35)51-52-43/h5-8,21-22,28-32,40,43,51-52H,9-20,23-27H2,1-4H3,(H,50,58,59)/t29-,30+,40?,43?.

What are the key properties of 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 847.08 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[(3R,5S)-3,5-dimethyl-4-[[1-[6-[5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165136821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).