4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione

C27H30Cl2N6O5 — CID 155470212

About 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155470212) has the molecular formula C27H30Cl2N6O5 and a molecular weight of 589.48 g/mol. Its IUPAC name is 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155470212
• Molecular Formula: C27H30Cl2N6O5
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.17
• IUPAC Name: 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C[C@@]1(C(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(O)NC4=O)C5=O)cn3)CC2)CC1(Cl)Cl
• InChI: InChI=1S/C27H30Cl2N6O5/c1-26(14-27(26,28)29)25(40)33-9-7-16(8-10-33)34-13-15(12-31-34)11-30-18-4-2-3-17-21(18)24(39)35(23(17)38)19-5-6-20(36)32-22(19)37/h2-4,12-13,16,19-20,30,36H,5-11,14H2,1H3,(H,32,37)/t19?,20?,26-/m0/s1
• InChIKey: XZYBQXDBACILGC-SALGDXJJSA-N
• XLogP: 2.44
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 155470212) is 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione is C[C@@]1(C(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(O)NC4=O)C5=O)cn3)CC2)CC1(Cl)Cl.

What is the InChIKey of 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XZYBQXDBACILGC-SALGDXJJSA-N. The full InChI is InChI=1S/C27H30Cl2N6O5/c1-26(14-27(26,28)29)25(40)33-9-7-16(8-10-33)34-13-15(12-31-34)11-30-18-4-2-3-17-21(18)24(39)35(23(17)38)19-5-6-20(36)32-22(19)37/h2-4,12-13,16,19-20,30,36H,5-11,14H2,1H3,(H,32,37)/t19?,20?,26-/m0/s1.

What are the key properties of 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 589.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-hydroxy-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155470212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).