4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide

C43H67N9O6S — CID 168851419

About 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide

4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide (PubChem CID 168851419) has the molecular formula C43H67N9O6S and a molecular weight of 838.13 g/mol. Its IUPAC name is 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide
• PubChem CID: 168851419
• Molecular Formula: C43H67N9O6S
• Molecular Weight: 838.13 g/mol
• Exact Mass: 837.49
• IUPAC Name: 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide
• SMILES: CC1CC(NC2CC(N3CCC[C@@H](N4CCC5(CCN(CC6CCN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)CC5)C4=O)C3)CCC2C(N)=O)SN1
• InChI: InChI=1S/C43H67N9O6S/c1-26-21-37(59-47-26)45-34-23-29(5-7-32(34)38(44)54)50-15-2-3-30(25-50)51-20-14-43(42(51)58)12-18-48(19-13-43)24-27-10-16-49(17-11-27)28-4-6-31-33(22-28)41(57)52(40(31)56)35-8-9-36(53)46-39(35)55/h26-35,37,45,47H,2-25H2,1H3,(H2,44,54)(H,46,53,55)/t26?,28?,29?,30-,31?,32?,33?,34?,35+,37?/m1/s1
• InChIKey: DADMGWVWTKKLCX-SOTKDBEVSA-N
• XLogP: 1.40
• TPSA: 180.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.13
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide?

The IUPAC name of 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide (CID 168851419) is 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide is CC1CC(NC2CC(N3CCC[C@@H](N4CCC5(CCN(CC6CCN(C7CCC8C(=O)N([C@H]9CCC(=O)NC9=O)C(=O)C8C7)CC6)CC5)C4=O)C3)CCC2C(N)=O)SN1.

What is the InChIKey of 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide?

The InChIKey is DADMGWVWTKKLCX-SOTKDBEVSA-N. The full InChI is InChI=1S/C43H67N9O6S/c1-26-21-37(59-47-26)45-34-23-29(5-7-32(34)38(44)54)50-15-2-3-30(25-50)51-20-14-43(42(51)58)12-18-48(19-13-43)24-27-10-16-49(17-11-27)28-4-6-31-33(22-28)41(57)52(40(31)56)35-8-9-36(53)46-39(35)55/h26-35,37,45,47H,2-25H2,1H3,(H2,44,54)(H,46,53,55)/t26?,28?,29?,30-,31?,32?,33?,34?,35+,37?/m1/s1.

What are the key properties of 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide?

4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide has a molecular weight of 838.13 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[8-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperidin-4-yl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]piperidin-1-yl]-2-[(3-methyl-1,2-thiazolidin-5-yl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 168851419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).