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

C44H47ClN8O5 — CID 166045938

About 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166045938) has the molecular formula C44H47ClN8O5 and a molecular weight of 803.36 g/mol. Its IUPAC name is 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166045938
• Molecular Formula: C44H47ClN8O5
• Molecular Weight: 803.36 g/mol
• Exact Mass: 802.34
• IUPAC Name: 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(C[C@@H]6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)C3)CC2)cc1Cl
• InChI: InChI=1S/C44H47ClN8O5/c1-46-35-10-9-32(25-34(35)45)49-18-14-44(15-19-49)16-20-52(28-44)41(56)30-5-7-31(8-6-30)50-23-21-48(22-24-50)26-29-13-17-51(27-29)36-4-2-3-33-39(36)43(58)53(42(33)57)37-11-12-38(54)47-40(37)55/h2-10,25,29,37H,11-24,26-28H2,(H,47,54,55)/t29-,37?/m0/s1
• InChIKey: BZNDZZPNNRKHQE-VFIQEOMOSA-N
• XLogP: 5.07
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.36
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166045938) is 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(C[C@@H]6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)C3)CC2)cc1Cl.

What is the InChIKey of 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BZNDZZPNNRKHQE-VFIQEOMOSA-N. The full InChI is InChI=1S/C44H47ClN8O5/c1-46-35-10-9-32(25-34(35)45)49-18-14-44(15-19-49)16-20-52(28-44)41(56)30-5-7-31(8-6-30)50-23-21-48(22-24-50)26-29-13-17-51(27-29)36-4-2-3-33-39(36)43(58)53(42(33)57)37-11-12-38(54)47-40(37)55/h2-10,25,29,37H,11-24,26-28H2,(H,47,54,55)/t29-,37?/m0/s1.

What are the key properties of 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 803.36 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[[4-[4-[8-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166045938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).