3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

C38H43N9O5 — CID 170024647

About 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (PubChem CID 170024647) has the molecular formula C38H43N9O5 and a molecular weight of 705.82 g/mol. Its IUPAC name is 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• PubChem CID: 170024647
• Molecular Formula: C38H43N9O5
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.34
• IUPAC Name: 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCCCC2)nc1Nc1ccc(N2CCC3CCN(Cc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3C2)cc1
• InChI: InChI=1S/C38H43N9O5/c39-34(49)33-35(42-31(19-40-33)45-14-2-1-3-15-45)41-26-5-7-27(8-6-26)46-17-13-24-12-16-44(21-25(24)22-46)20-23-4-9-28-29(18-23)38(52)47(37(28)51)30-10-11-32(48)43-36(30)50/h4-9,18-19,24-25,30H,1-3,10-17,20-22H2,(H2,39,49)(H,41,42)(H,43,48,50)
• InChIKey: KCBIAGZNSCGDSK-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 174.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	3.06
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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (CID 170024647) is 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is NC(=O)c1ncc(N2CCCCC2)nc1Nc1ccc(N2CCC3CCN(Cc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3C2)cc1.

What is the InChIKey of 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The InChIKey is KCBIAGZNSCGDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N9O5/c39-34(49)33-35(42-31(19-40-33)45-14-2-1-3-15-45)41-26-5-7-27(8-6-26)46-17-13-24-12-16-44(21-25(24)22-46)20-23-4-9-28-29(18-23)38(52)47(37(28)51)30-10-11-32(48)43-36(30)50/h4-9,18-19,24-25,30H,1-3,10-17,20-22H2,(H2,39,49)(H,41,42)(H,43,48,50).

What are the key properties of 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide has a molecular weight of 705.82 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridin-2-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 170024647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).