5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C43H46ClFN10O5 — CID 166046011

About 5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 166046011) has the molecular formula C43H46ClFN10O5 and a molecular weight of 837.36 g/mol. Its IUPAC name is 5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 166046011
• Molecular Formula: C43H46ClFN10O5
• Molecular Weight: 837.36 g/mol
• Exact Mass: 836.33
• IUPAC Name: 5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4cnc(C(=O)N5CCC(N6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)nc4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C43H46ClFN10O5/c1-26-22-43(25-54(26)28-3-4-34(46-2)32(44)19-28)9-13-50(14-10-43)29-23-47-38(48-24-29)42(60)53-11-7-27(8-12-53)51-15-17-52(18-16-51)36-21-31-30(20-33(36)45)40(58)55(41(31)59)35-5-6-37(56)49-39(35)57/h3-4,19-21,23-24,26-27,35H,5-18,22,25H2,1H3,(H,49,56,57)/t26-,35?/m0/s1
• InChIKey: IRYJNKSAPDXQBS-HJYWNDIWSA-N
• XLogP: 4.53
• TPSA: 146.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.36
LogP ≤ 5	4.53
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-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 166046011) is 5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4cnc(C(=O)N5CCC(N6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)nc4)CC3)C[C@@H]2C)cc1Cl.

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

The InChIKey is IRYJNKSAPDXQBS-HJYWNDIWSA-N. The full InChI is InChI=1S/C43H46ClFN10O5/c1-26-22-43(25-54(26)28-3-4-34(46-2)32(44)19-28)9-13-50(14-10-43)29-23-47-38(48-24-29)42(60)53-11-7-27(8-12-53)51-15-17-52(18-16-51)36-21-31-30(20-33(36)45)40(58)55(41(31)59)35-5-6-37(56)49-39(35)57/h3-4,19-21,23-24,26-27,35H,5-18,22,25H2,1H3,(H,49,56,57)/t26-,35?/m0/s1.

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

5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 837.36 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-2-carbonyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 166046011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).