2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

C44H51ClN8O4 — CID 168896774

About 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 168896774) has the molecular formula C44H51ClN8O4 and a molecular weight of 791.40 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• PubChem CID: 168896774
• Molecular Formula: C44H51ClN8O4
• Molecular Weight: 791.40 g/mol
• Exact Mass: 790.37
• IUPAC Name: 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• SMILES: C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCC(CN5CCN(c6cccc(NC7CCC(=O)NC7=O)c6)C(=O)C5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C44H51ClN8O4/c1-30-25-44(29-53(30)37-10-7-33(26-46)38(45)24-37)15-19-50(20-16-44)35-8-5-32(6-9-35)43(57)51-17-13-31(14-18-51)27-49-21-22-52(41(55)28-49)36-4-2-3-34(23-36)47-39-11-12-40(54)48-42(39)56/h2-10,23-24,30-31,39,47H,11-22,25,27-29H2,1H3,(H,48,54,56)/t30-,39?/m0/s1
• InChIKey: BDCJPDFFIPDZTI-HQHHGIPJSA-N
• XLogP: 5.52
• TPSA: 132.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.40
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 168896774) is 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCC(CN5CCN(c6cccc(NC7CCC(=O)NC7=O)c6)C(=O)C5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The InChIKey is BDCJPDFFIPDZTI-HQHHGIPJSA-N. The full InChI is InChI=1S/C44H51ClN8O4/c1-30-25-44(29-53(30)37-10-7-33(26-46)38(45)24-37)15-19-50(20-16-44)35-8-5-32(6-9-35)43(57)51-17-13-31(14-18-51)27-49-21-22-52(41(55)28-49)36-4-2-3-34(23-36)47-39-11-12-40(54)48-42(39)56/h2-10,23-24,30-31,39,47H,11-22,25,27-29H2,1H3,(H,48,54,56)/t30-,39?/m0/s1.

What are the key properties of 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 791.40 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3S)-8-[4-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3-oxopiperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 168896774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).