2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C40H48N8O7 — CID 166095609

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1cc(N2CCC(C3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C40H48N8O7/c1-43-24-28(22-41-43)31-20-35(48(53)54)36(55-2)21-34(31)46-17-11-27(12-18-46)26-9-13-44(14-10-26)23-25-7-15-45(16-8-25)29-3-4-30-32(19-29)40(52)47(39(30)51)33-5-6-37(49)42-38(33)50/h3-4,19-22,24-27,33H,5-18,23H2,1-2H3,(H,42,49,50)
InChIKeyMNGLAZKMFLAPHF-UHFFFAOYSA-N
MW752.87 g/mol
LogP4.25
Rot. Bonds9

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 166095609) has the molecular formula C40H48N8O7 and a molecular weight of 752.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID166095609
Molecular FormulaC40H48N8O7
Molecular Weight752.87 g/mol
Exact Mass752.36
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1cc(N2CCC(C3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C40H48N8O7/c1-43-24-28(22-41-43)31-20-35(48(53)54)36(55-2)21-34(31)46-17-11-27(12-18-46)26-9-13-44(14-10-26)23-25-7-15-45(16-8-25)29-3-4-30-32(19-29)40(52)47(39(30)51)33-5-6-37(49)42-38(33)50/h3-4,19-22,24-27,33H,5-18,23H2,1-2H3,(H,42,49,50)
InChIKeyMNGLAZKMFLAPHF-UHFFFAOYSA-N
XLogP4.25
TPSA163.46 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 166095609) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is COc1cc(N2CCC(C3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is MNGLAZKMFLAPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O7/c1-43-24-28(22-41-43)31-20-35(48(53)54)36(55-2)21-34(31)46-17-11-27(12-18-46)26-9-13-44(14-10-26)23-25-7-15-45(16-8-25)29-3-4-30-32(19-29)40(52)47(39(30)51)33-5-6-37(49)42-38(33)50/h3-4,19-22,24-27,33H,5-18,23H2,1-2H3,(H,42,49,50).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 752.87 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 166095609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).