5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

C38H45N13O6 — CID 166008014

About 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 166008014) has the molecular formula C38H45N13O6 and a molecular weight of 779.86 g/mol. Its IUPAC name is 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• PubChem CID: 166008014
• Molecular Formula: C38H45N13O6
• Molecular Weight: 779.86 g/mol
• Exact Mass: 779.36
• IUPAC Name: 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
• SMILES: Cn1cc(Nc2nc(N3CCN[C@@H](N4CCC5(CN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)C4=O)C3)cnc2C(N)=O)cn1
• InChI: InChI=1S/C38H45N13O6/c1-46-18-23(15-42-46)43-33-31(32(39)53)41-16-28(44-33)49-13-9-40-29(19-49)50-12-8-38(37(50)57)20-47(21-38)17-22-6-10-48(11-7-22)24-2-3-25-26(14-24)36(56)51(35(25)55)27-4-5-30(52)45-34(27)54/h2-3,14-16,18,22,27,29,40H,4-13,17,19-21H2,1H3,(H2,39,53)(H,43,44)(H,45,52,54)/t27?,29-/m0/s1
• InChIKey: XZEPORUBHDAYKQ-ACEFPKFPSA-N
• XLogP: -0.36
• TPSA: 224.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.86
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 166008014) is 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is Cn1cc(Nc2nc(N3CCN[C@@H](N4CCC5(CN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)C4=O)C3)cnc2C(N)=O)cn1.

What is the InChIKey of 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

The InChIKey is XZEPORUBHDAYKQ-ACEFPKFPSA-N. The full InChI is InChI=1S/C38H45N13O6/c1-46-18-23(15-42-46)43-33-31(32(39)53)41-16-28(44-33)49-13-9-40-29(19-49)50-12-8-38(37(50)57)20-47(21-38)17-22-6-10-48(11-7-22)24-2-3-25-26(14-24)36(56)51(35(25)55)27-4-5-30(52)45-34(27)54/h2-3,14-16,18,22,27,29,40H,4-13,17,19-21H2,1H3,(H2,39,53)(H,43,44)(H,45,52,54)/t27?,29-/m0/s1.

What are the key properties of 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?

5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 779.86 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-5-oxo-2,6-diazaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 166008014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).