3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C41H47N11O5 — CID 170391166

About 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 170391166) has the molecular formula C41H47N11O5 and a molecular weight of 773.90 g/mol. Its IUPAC name is 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 170391166
• Molecular Formula: C41H47N11O5
• Molecular Weight: 773.90 g/mol
• Exact Mass: 773.38
• IUPAC Name: 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CC5(CCCN(c6ccc(Nc7nc(N8CCC[C@H](N9CCN(C)C9=O)C8)cnc7C(N)=O)cc6)C5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H47N11O5/c1-25-6-13-32(37(54)44-25)52-38(55)30-12-11-28(19-31(30)39(52)56)50-23-41(24-50)14-4-16-49(22-41)27-9-7-26(8-10-27)45-36-34(35(42)53)43-20-33(46-36)48-15-3-5-29(21-48)51-18-17-47(2)40(51)57/h7-12,19-20,29,32H,1,3-6,13-18,21-24H2,2H3,(H2,42,53)(H,44,54)(H,45,46)/t29-,32?/m0/s1
• InChIKey: OZFCPSVGVZWZMR-QGFKTNLFSA-N
• XLogP: 3.15
• TPSA: 180.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.90
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 170391166) is 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is C=C1CCC(N2C(=O)c3ccc(N4CC5(CCCN(c6ccc(Nc7nc(N8CCC[C@H](N9CCN(C)C9=O)C8)cnc7C(N)=O)cc6)C5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is OZFCPSVGVZWZMR-QGFKTNLFSA-N. The full InChI is InChI=1S/C41H47N11O5/c1-25-6-13-32(37(54)44-25)52-38(55)30-12-11-28(19-31(30)39(52)56)50-23-41(24-50)14-4-16-49(22-41)27-9-7-26(8-10-27)45-36-34(35(42)53)43-20-33(46-36)48-15-3-5-29(21-48)51-18-17-47(2)40(51)57/h7-12,19-20,29,32H,1,3-6,13-18,21-24H2,2H3,(H2,42,53)(H,44,54)(H,45,46)/t29-,32?/m0/s1.

What are the key properties of 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 773.90 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,8-diazaspiro[3.5]nonan-8-yl]anilino]-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170391166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).