5-[(3R)-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 166046175

About 5-[(3R)-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

5-[(3R)-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 166046175) has the molecular formula C44H47ClN8O5 and a molecular weight of 803.36 g/mol. Its IUPAC name is 5-[(3R)-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: 5-[(3R)-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: 166046175
• Molecular Formula: C44H47ClN8O5
• Molecular Weight: 803.36 g/mol
• Exact Mass: 802.34
• IUPAC Name: 5-[(3R)-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(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)C3)CC2)cc1Cl
• InChI: InChI=1S/C44H47ClN8O5/c1-46-37-9-7-33(25-36(37)45)49-17-13-44(14-18-49)15-19-52(28-44)41(56)30-2-4-31(5-3-30)50-22-20-48(21-23-50)26-29-12-16-51(27-29)32-6-8-34-35(24-32)43(58)53(42(34)57)38-10-11-39(54)47-40(38)55/h2-9,24-25,29,38H,10-23,26-28H2,(H,47,54,55)/t29-,38?/m1/s1
• InChIKey: XVQUWEHETIBCPB-FXBXRDAASA-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 5-[(3R)-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 5-[(3R)-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 166046175) is 5-[(3R)-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 5-[(3R)-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 5-[(3R)-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(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)C3)CC2)cc1Cl.

What is the InChIKey of 5-[(3R)-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 XVQUWEHETIBCPB-FXBXRDAASA-N. The full InChI is InChI=1S/C44H47ClN8O5/c1-46-37-9-7-33(25-36(37)45)49-17-13-44(14-18-49)15-19-52(28-44)41(56)30-2-4-31(5-3-30)50-22-20-48(21-23-50)26-29-12-16-51(27-29)32-6-8-34-35(24-32)43(58)53(42(34)57)38-10-11-39(54)47-40(38)55/h2-9,24-25,29,38H,10-23,26-28H2,(H,47,54,55)/t29-,38?/m1/s1.

What are the key properties of 5-[(3R)-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?

5-[(3R)-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 5-[(3R)-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 166046175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).