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

C40H44ClN9O4S — CID 171719564

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

5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171719564) has the molecular formula C40H44ClN9O4S and a molecular weight of 782.37 g/mol. Its IUPAC name is 5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171719564
• Molecular Formula: C40H44ClN9O4S
• Molecular Weight: 782.37 g/mol
• Exact Mass: 781.29
• IUPAC Name: 5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4ncc(CN5CC(N6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)s4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C40H44ClN9O4S/c1-25-19-40(24-49(25)27-4-6-33(42-2)32(41)18-27)9-11-48(12-10-40)39-43-20-29(55-39)23-45-21-28(22-45)47-15-13-46(14-16-47)26-3-5-30-31(17-26)38(54)50(37(30)53)34-7-8-35(51)44-36(34)52/h3-6,17-18,20,25,28,34H,7-16,19,21-24H2,1H3,(H,44,51,52)/t25-,34?/m0/s1
• InChIKey: MUIZOYVMVDZLGB-VOTTXDMFSA-N
• XLogP: 4.64
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.37
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171719564) is 5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4ncc(CN5CC(N6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)s4)CC3)C[C@@H]2C)cc1Cl.

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

The InChIKey is MUIZOYVMVDZLGB-VOTTXDMFSA-N. The full InChI is InChI=1S/C40H44ClN9O4S/c1-25-19-40(24-49(25)27-4-6-33(42-2)32(41)18-27)9-11-48(12-10-40)39-43-20-29(55-39)23-45-21-28(22-45)47-15-13-46(14-16-47)26-3-5-30-31(17-26)38(54)50(37(30)53)34-7-8-35(51)44-36(34)52/h3-6,17-18,20,25,28,34H,7-16,19,21-24H2,1H3,(H,44,51,52)/t25-,34?/m0/s1.

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

5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 782.37 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-1,3-thiazol-5-yl]methyl]azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171719564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).