5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

C46H50ClN7O5 — CID 167580781

About 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (PubChem CID 167580781) has the molecular formula C46H50ClN7O5 and a molecular weight of 816.40 g/mol. Its IUPAC name is 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
• PubChem CID: 167580781
• Molecular Formula: C46H50ClN7O5
• Molecular Weight: 816.40 g/mol
• Exact Mass: 815.36
• IUPAC Name: 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(C(=O)c4ccc(N5CCN(CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)CC7=O)C8=O)C6)CC5)cc4)CC3)CC2(C)C)cc1Cl
• InChI: InChI=1S/C46H50ClN7O5/c1-45(2)28-46(29-53(45)34-9-12-39(48-3)38(47)23-34)14-16-51(17-15-46)42(57)31-4-6-32(7-5-31)50-20-18-49(19-21-50)25-30-26-52(27-30)33-8-11-36-37(22-33)44(59)54(43(36)58)40-13-10-35(55)24-41(40)56/h4-9,11-12,22-23,30,40H,10,13-21,24-29H2,1-2H3
• InChIKey: HDQLIRSNRMGGNT-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 109.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.40
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (CID 167580781) is 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(C(=O)c4ccc(N5CCN(CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)CC7=O)C8=O)C6)CC5)cc4)CC3)CC2(C)C)cc1Cl.

What is the InChIKey of 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The InChIKey is HDQLIRSNRMGGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN7O5/c1-45(2)28-46(29-53(45)34-9-12-39(48-3)38(47)23-34)14-16-51(17-15-46)42(57)31-4-6-32(7-5-31)50-20-18-49(19-21-50)25-30-26-52(27-30)33-8-11-36-37(22-33)44(59)54(43(36)58)40-13-10-35(55)24-41(40)56/h4-9,11-12,22-23,30,40H,10,13-21,24-29H2,1-2H3.

What are the key properties of 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione has a molecular weight of 816.40 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 167580781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).