2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

C44H48ClN9O5 — CID 164919835

About 2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 164919835) has the molecular formula C44H48ClN9O5 and a molecular weight of 818.38 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-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-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• PubChem CID: 164919835
• Molecular Formula: C44H48ClN9O5
• Molecular Weight: 818.38 g/mol
• Exact Mass: 817.35
• IUPAC Name: 2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• SMILES: C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCN(C5CCN(c6cnc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C44H48ClN9O5/c1-28-24-44(27-53(28)33-7-4-30(25-46)36(45)23-33)12-16-50(17-13-44)31-5-2-29(3-6-31)41(57)52-20-18-51(19-21-52)32-10-14-49(15-11-32)34-22-35-39(47-26-34)43(59)54(42(35)58)37-8-9-38(55)48-40(37)56/h2-7,22-23,26,28,32,37H,8-21,24,27H2,1H3,(H,48,55,56)/t28-,37?/m0/s1
• InChIKey: DRUGJSFIJWSBOD-NJJKIRBJSA-N
• XLogP: 4.32
• TPSA: 153.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.38
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-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-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 164919835) is 2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-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-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-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-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCN(C5CCN(c6cnc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The InChIKey is DRUGJSFIJWSBOD-NJJKIRBJSA-N. The full InChI is InChI=1S/C44H48ClN9O5/c1-28-24-44(27-53(28)33-7-4-30(25-46)36(45)23-33)12-16-50(17-13-44)31-5-2-29(3-6-31)41(57)52-20-18-51(19-21-52)32-10-14-49(15-11-32)34-22-35-39(47-26-34)43(59)54(42(35)58)37-8-9-38(55)48-40(37)56/h2-7,22-23,26,28,32,37H,8-21,24,27H2,1H3,(H,48,55,56)/t28-,37?/m0/s1.

What are the key properties of 2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 818.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3S)-8-[4-[4-[1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-3-yl]piperidin-4-yl]piperazine-1-carbonyl]phenyl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 164919835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).