3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C37H45N7O4 — CID 170978870

About 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170978870) has the molecular formula C37H45N7O4 and a molecular weight of 651.81 g/mol. Its IUPAC name is 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170978870
• Molecular Formula: C37H45N7O4
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.35
• IUPAC Name: 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1c(N[C@H]2C[C@@H](c3ccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CN(C)C2)cnn(C)c1=O
• InChI: InChI=1S/C37H45N7O4/c1-23-32(18-38-42(3)36(23)47)39-30-17-28(20-41(2)22-30)25-6-4-24(5-7-25)19-43-14-12-26(13-15-43)27-8-9-31-29(16-27)21-44(37(31)48)33-10-11-34(45)40-35(33)46/h4-9,16,18,26,28,30,33,39H,10-15,17,19-22H2,1-3H3,(H,40,45,46)/t28-,30+,33?/m1/s1
• InChIKey: QDGRWAJKEIBAJU-MOKIJWGSSA-N
• XLogP: 3.13
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170978870) is 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(N[C@H]2C[C@@H](c3ccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CN(C)C2)cnn(C)c1=O.

What is the InChIKey of 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QDGRWAJKEIBAJU-MOKIJWGSSA-N. The full InChI is InChI=1S/C37H45N7O4/c1-23-32(18-38-42(3)36(23)47)39-30-17-28(20-41(2)22-30)25-6-4-24(5-7-25)19-43-14-12-26(13-15-43)27-8-9-31-29(16-27)21-44(37(31)48)33-10-11-34(45)40-35(33)46/h4-9,16,18,26,28,30,33,39H,10-15,17,19-22H2,1-3H3,(H,40,45,46)/t28-,30+,33?/m1/s1.

What are the key properties of 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 651.81 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[4-[(3S,5S)-5-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170978870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).