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

C44H47ClN8O5 — CID 166046302

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

5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166046302) 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-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166046302
• Molecular Formula: C44H47ClN8O5
• Molecular Weight: 803.36 g/mol
• Exact Mass: 802.34
• IUPAC Name: 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-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)N(C)C7=O)C8=O)C6)CC5)cc4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C44H47ClN8O5/c1-28-24-44(27-52(28)32-9-11-37(46-2)36(45)23-32)14-16-48(17-15-44)30-6-4-29(5-7-30)40(55)50-20-18-49(19-21-50)33-25-51(26-33)31-8-10-34-35(22-31)42(57)53(41(34)56)38-12-13-39(54)47(3)43(38)58/h4-11,22-23,28,33,38H,12-21,24-27H2,1,3H3/t28-,38?/m0/s1
• InChIKey: SBNXDMKCBPYZGS-XRTOLJPQSA-N
• XLogP: 5.17
• TPSA: 112.39 Ų
• 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	5.17
H-Bond Donors ≤ 5	0
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-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166046302) is 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-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)N(C)C7=O)C8=O)C6)CC5)cc4)CC3)C[C@@H]2C)cc1Cl.

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

The InChIKey is SBNXDMKCBPYZGS-XRTOLJPQSA-N. The full InChI is InChI=1S/C44H47ClN8O5/c1-28-24-44(27-52(28)32-9-11-37(46-2)36(45)23-32)14-16-48(17-15-44)30-6-4-29(5-7-30)40(55)50-20-18-49(19-21-50)33-25-51(26-33)31-8-10-34-35(22-31)42(57)53(41(34)56)38-12-13-39(54)47(3)43(38)58/h4-11,22-23,28,33,38H,12-21,24-27H2,1,3H3/t28-,38?/m0/s1.

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

5-[3-[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 803.36 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 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-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166046302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).