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]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]piperidin-1-yl]-3-[(1-methylpyrazolidin-4-yl)amino]piperazine-2-carboxamide

C37H58N12O7 — CID 162453429

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]-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]-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 162453429) has the molecular formula C37H58N12O7 and a molecular weight of 782.95 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]-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]-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: 162453429
• Molecular Formula: C37H58N12O7
• Molecular Weight: 782.95 g/mol
• Exact Mass: 782.46
• 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]-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(C6CCN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)C5)OC4=O)C3)CNC2C(N)=O)CN1
• InChI: InChI=1S/C37H58N12O7/c1-44-16-21(14-40-44)41-32-30(31(38)51)39-15-28(42-32)46-10-2-3-24(17-46)48-20-37(56-36(48)55)18-47(19-37)22-8-11-45(12-9-22)23-4-5-25-26(13-23)35(54)49(34(25)53)27-6-7-29(50)43-33(27)52/h21-28,30,32,39-42H,2-20H2,1H3,(H2,38,51)(H,43,50,52)/t21?,23?,24-,25?,26?,27+,28?,30?,32?/m1/s1
• InChIKey: QTANSURPRNORHH-DVEXEOCGSA-N
• XLogP: -3.51
• TPSA: 217.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	-3.51
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]-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]-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 162453429) 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]-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]-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]-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(C6CCN(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]-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 QTANSURPRNORHH-DVEXEOCGSA-N. The full InChI is InChI=1S/C37H58N12O7/c1-44-16-21(14-40-44)41-32-30(31(38)51)39-15-28(42-32)46-10-2-3-24(17-46)48-20-37(56-36(48)55)18-47(19-37)22-8-11-45(12-9-22)23-4-5-25-26(13-23)35(54)49(34(25)53)27-6-7-29(50)43-33(27)52/h21-28,30,32,39-42H,2-20H2,1H3,(H2,38,51)(H,43,50,52)/t21?,23?,24-,25?,26?,27+,28?,30?,32?/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]-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]-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 782.95 g/mol, XLogP of -3.51, 8 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]-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 162453429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).