5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide

C38H60N12O7 — CID 162453431

About 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide

5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide (PubChem CID 162453431) has the molecular formula C38H60N12O7 and a molecular weight of 796.97 g/mol. Its IUPAC name is 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide
• PubChem CID: 162453431
• Molecular Formula: C38H60N12O7
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.47
• IUPAC Name: 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide
• SMILES: CN1CC(NC2NC(N3CCC[C@@H](N4CC5(CN(CC6CCN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)C5)OC4=O)C3)CNC2C(N)=O)CN1
• InChI: InChI=1S/C38H60N12O7/c1-45-17-23(14-41-45)42-33-31(32(39)52)40-15-29(43-33)48-10-2-3-25(18-48)49-21-38(57-37(49)56)19-46(20-38)16-22-8-11-47(12-9-22)24-4-5-26-27(13-24)36(55)50(35(26)54)28-6-7-30(51)44-34(28)53/h22-29,31,33,40-43H,2-21H2,1H3,(H2,39,52)(H,44,51,53)/t23?,24?,25-,26?,27?,28+,29?,31?,33?/m1/s1
• InChIKey: VDDLJNOMPQQYGT-NCNKPALLSA-N
• XLogP: -3.26
• TPSA: 217.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide (CID 162453431) is 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide is CN1CC(NC2NC(N3CCC[C@@H](N4CC5(CN(CC6CCN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)C5)OC4=O)C3)CNC2C(N)=O)CN1.

What is the InChIKey of 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?

The InChIKey is VDDLJNOMPQQYGT-NCNKPALLSA-N. The full InChI is InChI=1S/C38H60N12O7/c1-45-17-23(14-41-45)42-33-31(32(39)52)40-15-29(43-33)48-10-2-3-25(18-48)49-21-38(57-37(49)56)19-46(20-38)16-22-8-11-47(12-9-22)24-4-5-26-27(13-24)36(55)50(35(26)54)28-6-7-30(51)44-34(28)53/h22-29,31,33,40-43H,2-21H2,1H3,(H2,39,52)(H,44,51,53)/t23?,24?,25-,26?,27?,28+,29?,31?,33?/m1/s1.

What are the key properties of 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide?

5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide has a molecular weight of 796.97 g/mol, XLogP of -3.26, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide is sourced from PubChem (CID 162453431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).