3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H30Cl3N5O4 — CID 166428406

About 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166428406) has the molecular formula C34H30Cl3N5O4 and a molecular weight of 679.00 g/mol. Its IUPAC name is 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166428406
• Molecular Formula: C34H30Cl3N5O4
• Molecular Weight: 679.00 g/mol
• Exact Mass: 677.14
• IUPAC Name: 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C34H30Cl3N5O4/c1-20-23(32(37)42(39-20)19-26-27(35)6-3-7-28(26)36)10-13-31(44)40-16-14-21(15-17-40)8-9-22-4-2-5-24-25(22)18-41(34(24)46)29-11-12-30(43)38-33(29)45/h2-7,10,13,21,29H,11-12,14-19H2,1H3,(H,38,43,45)/b13-10+
• InChIKey: MHPHWIJUHSUIRD-JLHYYAGUSA-N
• XLogP: 5.26
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.00
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166428406) is 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MHPHWIJUHSUIRD-JLHYYAGUSA-N. The full InChI is InChI=1S/C34H30Cl3N5O4/c1-20-23(32(37)42(39-20)19-26-27(35)6-3-7-28(26)36)10-13-31(44)40-16-14-21(15-17-40)8-9-22-4-2-5-24-25(22)18-41(34(24)46)29-11-12-30(43)38-33(29)45/h2-7,10,13,21,29H,11-12,14-19H2,1H3,(H,38,43,45)/b13-10+.

What are the key properties of 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 679.00 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166428406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).