5-[(3R)-3-[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-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

C36H56N12O7 — CID 162453434

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]azetidin-3-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]azetidin-3-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 162453434) has the molecular formula C36H56N12O7 and a molecular weight of 768.92 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]azetidin-3-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]azetidin-3-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: 162453434
• Molecular Formula: C36H56N12O7
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.44
• 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]azetidin-3-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(CC6CN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)C6)C5)OC4=O)C3)CNC2C(N)=O)CN1
• InChI: InChI=1S/C36H56N12O7/c1-43-15-21(10-39-43)40-31-29(30(37)50)38-11-27(41-31)45-8-2-3-23(16-45)47-19-36(55-35(47)54)17-44(18-36)12-20-13-46(14-20)22-4-5-24-25(9-22)34(53)48(33(24)52)26-6-7-28(49)42-32(26)51/h20-27,29,31,38-41H,2-19H2,1H3,(H2,37,50)(H,42,49,51)/t21?,22?,23-,24?,25?,26+,27?,29?,31?/m1/s1
• InChIKey: AKYFGZBQYPHRGH-NBCZMIFRSA-N
• XLogP: -4.04
• TPSA: 217.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	-4.04
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]azetidin-3-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]azetidin-3-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 162453434) 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]azetidin-3-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]azetidin-3-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]azetidin-3-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(CC6CN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)C6)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]azetidin-3-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 AKYFGZBQYPHRGH-NBCZMIFRSA-N. The full InChI is InChI=1S/C36H56N12O7/c1-43-15-21(10-39-43)40-31-29(30(37)50)38-11-27(41-31)45-8-2-3-23(16-45)47-19-36(55-35(47)54)17-44(18-36)12-20-13-46(14-20)22-4-5-24-25(9-22)34(53)48(33(24)52)26-6-7-28(49)42-32(26)51/h20-27,29,31,38-41H,2-19H2,1H3,(H2,37,50)(H,42,49,51)/t21?,22?,23-,24?,25?,26+,27?,29?,31?/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]azetidin-3-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]azetidin-3-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 768.92 g/mol, XLogP of -4.04, 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]azetidin-3-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 162453434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).