2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

C41H45ClN10O5 — CID 164919585

About 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 164919585) has the molecular formula C41H45ClN10O5 and a molecular weight of 793.33 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• PubChem CID: 164919585
• Molecular Formula: C41H45ClN10O5
• Molecular Weight: 793.33 g/mol
• Exact Mass: 792.33
• IUPAC Name: 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• SMILES: C[C@H]1CC2(CCN(c3cnc(C(=O)N4CC[C@@H](CNCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)nc3)CC2)CN1c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C41H45ClN10O5/c1-25-18-41(24-51(25)29-4-2-27(19-43)33(42)17-29)9-14-49(15-10-41)30-21-46-36(47-22-30)40(57)50-13-8-26(23-50)20-44-11-12-45-28-3-5-31-32(16-28)39(56)52(38(31)55)34-6-7-35(53)48-37(34)54/h2-5,16-17,21-22,25-26,34,44-45H,6-15,18,20,23-24H2,1H3,(H,48,53,54)/t25-,26-,34?/m0/s1
• InChIKey: JEUSYZQPBGXAQQ-XLUDPVLTSA-N
• XLogP: 3.45
• TPSA: 183.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.33
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 164919585) is 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is C[C@H]1CC2(CCN(c3cnc(C(=O)N4CC[C@@H](CNCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)nc3)CC2)CN1c1ccc(C#N)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The InChIKey is JEUSYZQPBGXAQQ-XLUDPVLTSA-N. The full InChI is InChI=1S/C41H45ClN10O5/c1-25-18-41(24-51(25)29-4-2-27(19-43)33(42)17-29)9-14-49(15-10-41)30-21-46-36(47-22-30)40(57)50-13-8-26(23-50)20-44-11-12-45-28-3-5-31-32(16-28)39(56)52(38(31)55)34-6-7-35(53)48-37(34)54/h2-5,16-17,21-22,25-26,34,44-45H,6-15,18,20,23-24H2,1H3,(H,48,53,54)/t25-,26-,34?/m0/s1.

What are the key properties of 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 793.33 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3S)-8-[2-[(3S)-3-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]methyl]pyrrolidine-1-carbonyl]pyrimidin-5-yl]-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 164919585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).