4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide

C40H62N10O7 — CID 168851432

About 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide

4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide (PubChem CID 168851432) has the molecular formula C40H62N10O7 and a molecular weight of 795.00 g/mol. Its IUPAC name is 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide
• PubChem CID: 168851432
• Molecular Formula: C40H62N10O7
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.48
• IUPAC Name: 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide
• SMILES: CN1CC(NC2CC(N3CCC[C@@H](N4CC5(CN(CC6CCN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)C5)OC4=O)C3)CCC2C(N)=O)CN1
• InChI: InChI=1S/C40H62N10O7/c1-45-19-25(17-42-45)43-32-16-27(5-7-30(32)35(41)52)48-12-2-3-28(20-48)49-23-40(57-39(49)56)21-46(22-40)18-24-10-13-47(14-11-24)26-4-6-29-31(15-26)38(55)50(37(29)54)33-8-9-34(51)44-36(33)53/h24-33,42-43H,2-23H2,1H3,(H2,41,52)(H,44,51,53)/t25?,26?,27?,28-,29?,30?,31?,32?,33+/m1/s1
• InChIKey: KBYDPSASOCLKTM-XIBASZDJSA-N
• XLogP: -0.94
• TPSA: 193.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide?

The IUPAC name of 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide (CID 168851432) is 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide is CN1CC(NC2CC(N3CCC[C@@H](N4CC5(CN(CC6CCN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)C5)OC4=O)C3)CCC2C(N)=O)CN1.

What is the InChIKey of 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide?

The InChIKey is KBYDPSASOCLKTM-XIBASZDJSA-N. The full InChI is InChI=1S/C40H62N10O7/c1-45-19-25(17-42-45)43-32-16-27(5-7-30(32)35(41)52)48-12-2-3-28(20-48)49-23-40(57-39(49)56)21-46(22-40)18-24-10-13-47(14-11-24)26-4-6-29-31(15-26)38(55)50(37(29)54)33-8-9-34(51)44-36(33)53/h24-33,42-43H,2-23H2,1H3,(H2,41,52)(H,44,51,53)/t25?,26?,27?,28-,29?,30?,31?,32?,33+/m1/s1.

What are the key properties of 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide?

4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide has a molecular weight of 795.00 g/mol, XLogP of -0.94, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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]-2-[(1-methylpyrazolidin-4-yl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 168851432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).