6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C44H45ClFN7O5 — CID 166046313

About 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 166046313) has the molecular formula C44H45ClFN7O5 and a molecular weight of 806.34 g/mol. Its IUPAC name is 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 166046313
• Molecular Formula: C44H45ClFN7O5
• Molecular Weight: 806.34 g/mol
• Exact Mass: 805.32
• IUPAC Name: 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CCC(CN6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)c(F)c4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C44H45ClFN7O5/c1-26-21-44(25-52(26)31-4-6-37(47-2)35(45)19-31)11-15-50(16-12-44)30-3-5-32(36(46)20-30)41(56)51-13-9-27(10-14-51)22-49-23-28-17-33-34(18-29(28)24-49)43(58)53(42(33)57)38-7-8-39(54)48-40(38)55/h3-6,17-20,26-27,38H,7-16,21-25H2,1H3,(H,48,54,55)/t26-,38?/m0/s1
• InChIKey: NIOKTCGUPDNGRS-MQCYKSAASA-N
• XLogP: 6.18
• TPSA: 117.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.34
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 166046313) is 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CCC(CN6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)c(F)c4)CC3)C[C@@H]2C)cc1Cl.

What is the InChIKey of 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is NIOKTCGUPDNGRS-MQCYKSAASA-N. The full InChI is InChI=1S/C44H45ClFN7O5/c1-26-21-44(25-52(26)31-4-6-37(47-2)35(45)19-31)11-15-50(16-12-44)30-3-5-32(36(46)20-30)41(56)51-13-9-27(10-14-51)22-49-23-28-17-33-34(18-29(28)24-49)43(58)53(42(33)57)38-7-8-39(54)48-40(38)55/h3-6,17-20,26-27,38H,7-16,21-25H2,1H3,(H,48,54,55)/t26-,38?/m0/s1.

What are the key properties of 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 806.34 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-fluorobenzoyl]piperidin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 166046313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).