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

C44H49ClN8O5 — CID 171719613

About 5-[3-[[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(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]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171719613) has the molecular formula C44H49ClN8O5 and a molecular weight of 805.38 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]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-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-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171719613
• Molecular Formula: C44H49ClN8O5
• Molecular Weight: 805.38 g/mol
• Exact Mass: 804.35
• IUPAC Name: 5-[3-[[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(N5CCN(CC6(OC)CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C44H49ClN8O5/c1-29-24-43(25-52(29)33-9-11-37(46-2)36(45)23-33)14-16-49(17-15-43)30-4-6-31(7-5-30)50-20-18-48(19-21-50)26-44(58-3)27-51(28-44)32-8-10-34-35(22-32)42(57)53(41(34)56)38-12-13-39(54)47-40(38)55/h4-11,22-23,29,38H,12-21,24-28H2,1,3H3,(H,47,54,55)/t29-,38?/m0/s1
• InChIKey: FOBDPKMBSNXXFX-SYOBGBQASA-N
• XLogP: 5.20
• TPSA: 113.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.38
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-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-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171719613) is 5-[3-[[4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-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-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-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-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(N5CCN(CC6(OC)CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=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]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is FOBDPKMBSNXXFX-SYOBGBQASA-N. The full InChI is InChI=1S/C44H49ClN8O5/c1-29-24-43(25-52(29)33-9-11-37(46-2)36(45)23-33)14-16-49(17-15-43)30-4-6-31(7-5-30)50-20-18-48(19-21-50)26-44(58-3)27-51(28-44)32-8-10-34-35(22-32)42(57)53(41(34)56)38-12-13-39(54)47-40(38)55/h4-11,22-23,29,38H,12-21,24-28H2,1,3H3,(H,47,54,55)/t29-,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]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(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]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 805.38 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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]phenyl]piperazin-1-yl]methyl]-3-methoxyazetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171719613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).