5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide

C39H64N12O6 — CID 162453424

About 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide

5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide (PubChem CID 162453424) has the molecular formula C39H64N12O6 and a molecular weight of 797.02 g/mol. Its IUPAC name is 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide
• PubChem CID: 162453424
• Molecular Formula: C39H64N12O6
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.51
• IUPAC Name: 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide
• SMILES: CN1CC(NC2NC(N3CCC[C@@H](NC(=O)C4CCN(CC5CCN(C6CCC7C(=O)N([C@H]8CCC(=O)NC8=O)C(=O)C7C6)CC5)CC4)C3)CNC2C(N)=O)CN1
• InChI: InChI=1S/C39H64N12O6/c1-47-21-26(18-42-47)43-35-33(34(40)53)41-19-31(45-35)50-12-2-3-25(22-50)44-36(54)24-10-13-48(14-11-24)20-23-8-15-49(16-9-23)27-4-5-28-29(17-27)39(57)51(38(28)56)30-6-7-32(52)46-37(30)55/h23-31,33,35,41-43,45H,2-22H2,1H3,(H2,40,53)(H,44,54)(H,46,52,55)/t25-,26?,27?,28?,29?,30+,31?,33?,35?/m1/s1
• InChIKey: QFFMGTQBRFTUOP-VOIKPSMWSA-N
• XLogP: -2.94
• TPSA: 216.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	7
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 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide (CID 162453424) is 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide is CN1CC(NC2NC(N3CCC[C@@H](NC(=O)C4CCN(CC5CCN(C6CCC7C(=O)N([C@H]8CCC(=O)NC8=O)C(=O)C7C6)CC5)CC4)C3)CNC2C(N)=O)CN1.

What is the InChIKey of 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?

The InChIKey is QFFMGTQBRFTUOP-VOIKPSMWSA-N. The full InChI is InChI=1S/C39H64N12O6/c1-47-21-26(18-42-47)43-35-33(34(40)53)41-19-31(45-35)50-12-2-3-25(22-50)44-36(54)24-10-13-48(14-11-24)20-23-8-15-49(16-9-23)27-4-5-28-29(17-27)39(57)51(38(28)56)30-6-7-32(52)46-37(30)55/h23-31,33,35,41-43,45H,2-22H2,1H3,(H2,40,53)(H,44,54)(H,46,52,55)/t25-,26?,27?,28?,29?,30+,31?,33?,35?/m1/s1.

What are the key properties of 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?

5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide has a molecular weight of 797.02 g/mol, XLogP of -2.94, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[[1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide is sourced from PubChem (CID 162453424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).