5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H44ClN9O5 — CID 171719733

About 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171719733) has the molecular formula C41H44ClN9O5 and a molecular weight of 778.31 g/mol. Its IUPAC name is 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171719733
• Molecular Formula: C41H44ClN9O5
• Molecular Weight: 778.31 g/mol
• Exact Mass: 777.32
• IUPAC Name: 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4cnc(N5CCC(N6CC(Oc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cn4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C41H44ClN9O5/c1-25-19-41(24-50(25)27-3-6-33(43-2)32(42)17-27)11-15-48(16-12-41)36-21-44-35(20-45-36)47-13-9-26(10-14-47)49-22-29(23-49)56-28-4-5-30-31(18-28)40(55)51(39(30)54)34-7-8-37(52)46-38(34)53/h3-6,17-18,20-21,25-26,29,34H,7-16,19,22-24H2,1H3,(H,46,52,53)/t25-,34?/m0/s1
• InChIKey: MPJRGHKZWSVHQF-VOTTXDMFSA-N
• XLogP: 4.70
• TPSA: 135.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.31
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171719733) is 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4cnc(N5CCC(N6CC(Oc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cn4)CC3)C[C@@H]2C)cc1Cl.

What is the InChIKey of 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MPJRGHKZWSVHQF-VOTTXDMFSA-N. The full InChI is InChI=1S/C41H44ClN9O5/c1-25-19-41(24-50(25)27-3-6-33(43-2)32(42)17-27)11-15-48(16-12-41)36-21-44-35(20-45-36)47-13-9-26(10-14-47)49-22-29(23-49)56-28-4-5-30-31(18-28)40(55)51(39(30)54)34-7-8-37(52)46-38(34)53/h3-6,17-18,20-21,25-26,29,34H,7-16,19,22-24H2,1H3,(H,46,52,53)/t25-,34?/m0/s1.

What are the key properties of 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 778.31 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]piperidin-4-yl]azetidin-3-yl]oxy-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171719733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).