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]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H45ClN10O4 — CID 171719578

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]amino]-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]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171719578) has the molecular formula C41H45ClN10O4 and a molecular weight of 777.33 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]amino]-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]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171719578
• Molecular Formula: C41H45ClN10O4
• Molecular Weight: 777.33 g/mol
• Exact Mass: 776.33
• 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]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4cnc(N5CCC(N6CC(Nc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cn4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C41H45ClN10O4/c1-25-19-41(24-51(25)29-4-6-33(43-2)32(42)18-29)11-15-49(16-12-41)36-21-44-35(20-45-36)48-13-9-28(10-14-48)50-22-27(23-50)46-26-3-5-30-31(17-26)40(56)52(39(30)55)34-7-8-37(53)47-38(34)54/h3-6,17-18,20-21,25,27-28,34,46H,7-16,19,22-24H2,1H3,(H,47,53,54)/t25-,34?/m0/s1
• InChIKey: SWNIRIGTQRPBBP-VOTTXDMFSA-N
• XLogP: 4.73
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.33
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
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]amino]-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]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171719578) 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]amino]-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]amino]-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]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4cnc(N5CCC(N6CC(Nc7ccc8c(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]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SWNIRIGTQRPBBP-VOTTXDMFSA-N. The full InChI is InChI=1S/C41H45ClN10O4/c1-25-19-41(24-51(25)29-4-6-33(43-2)32(42)18-29)11-15-49(16-12-41)36-21-44-35(20-45-36)48-13-9-28(10-14-48)50-22-27(23-50)46-26-3-5-30-31(17-26)40(56)52(39(30)55)34-7-8-37(53)47-38(34)54/h3-6,17-18,20-21,25,27-28,34,46H,7-16,19,22-24H2,1H3,(H,47,53,54)/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]amino]-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]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 777.33 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 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]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171719578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).