5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H47ClN8O5 — CID 166046200

About 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166046200) has the molecular formula C44H47ClN8O5 and a molecular weight of 803.36 g/mol. Its IUPAC name is 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166046200
• Molecular Formula: C44H47ClN8O5
• Molecular Weight: 803.36 g/mol
• Exact Mass: 802.34
• IUPAC Name: 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)CC3)C[C@@H]2C)c(C)c1Cl
• InChI: InChI=1S/C44H47ClN8O5/c1-27-23-44(26-52(27)36-11-10-35(46-3)39(45)28(36)2)14-16-48(17-15-44)30-6-4-29(5-7-30)41(56)50-20-18-49(19-21-50)32-24-51(25-32)31-8-9-33-34(22-31)43(58)53(42(33)57)37-12-13-38(54)47-40(37)55/h4-11,22,27,32,37H,12-21,23-26H2,1-2H3,(H,47,54,55)/t27-,37?/m0/s1
• InChIKey: ADXVEQXSXKGMFG-YTCZSSRZSA-N
• XLogP: 5.13
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.36
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166046200) is 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)CC3)C[C@@H]2C)c(C)c1Cl.

What is the InChIKey of 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ADXVEQXSXKGMFG-YTCZSSRZSA-N. The full InChI is InChI=1S/C44H47ClN8O5/c1-27-23-44(26-52(27)36-11-10-35(46-3)39(45)28(36)2)14-16-48(17-15-44)30-6-4-29(5-7-30)41(56)50-20-18-49(19-21-50)32-24-51(25-32)31-8-9-33-34(22-31)43(58)53(42(33)57)37-12-13-38(54)47-40(37)55/h4-11,22,27,32,37H,12-21,23-26H2,1-2H3,(H,47,54,55)/t27-,37?/m0/s1.

What are the key properties of 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 803.36 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyano-2-methylphenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166046200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).