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

C38H58N10O7 — CID 168851421

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]azetidin-3-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]azetidin-3-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 168851421) has the molecular formula C38H58N10O7 and a molecular weight of 766.94 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]azetidin-3-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]azetidin-3-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: 168851421
• Molecular Formula: C38H58N10O7
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.45
• 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]azetidin-3-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(CC6CN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)C6)C5)OC4=O)C3)CCC2C(N)=O)CN1
• InChI: InChI=1S/C38H58N10O7/c1-43-17-23(13-40-43)41-30-12-25(5-7-28(30)33(39)50)45-10-2-3-26(18-45)47-21-38(55-37(47)54)19-44(20-38)14-22-15-46(16-22)24-4-6-27-29(11-24)36(53)48(35(27)52)31-8-9-32(49)42-34(31)51/h22-31,40-41H,2-21H2,1H3,(H2,39,50)(H,42,49,51)/t23?,24?,25?,26-,27?,28?,29?,30?,31+/m1/s1
• InChIKey: YSGWSNLCKCOJHF-MANGWRCWSA-N
• XLogP: -1.72
• TPSA: 193.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	-1.72
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]azetidin-3-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]azetidin-3-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 168851421) 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]azetidin-3-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]azetidin-3-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]azetidin-3-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(CC6CN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)C6)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]azetidin-3-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 YSGWSNLCKCOJHF-MANGWRCWSA-N. The full InChI is InChI=1S/C38H58N10O7/c1-43-17-23(13-40-43)41-30-12-25(5-7-28(30)33(39)50)45-10-2-3-26(18-45)47-21-38(55-37(47)54)19-44(20-38)14-22-15-46(16-22)24-4-6-27-29(11-24)36(53)48(35(27)52)31-8-9-32(49)42-34(31)51/h22-31,40-41H,2-21H2,1H3,(H2,39,50)(H,42,49,51)/t23?,24?,25?,26-,27?,28?,29?,30?,31+/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]azetidin-3-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]azetidin-3-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 766.94 g/mol, XLogP of -1.72, 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]azetidin-3-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 168851421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).