[(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate

C33H38ClN5O4 — CID 143764180

About [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate

[(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate (PubChem CID 143764180) has the molecular formula C33H38ClN5O4 and a molecular weight of 604.15 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate
• PubChem CID: 143764180
• Molecular Formula: C33H38ClN5O4
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.26
• IUPAC Name: [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate
• SMILES: C=Cc1cccc(CNC(=O)N(C)[C@@H](CCC(=O)N2CCN(C)CC2)COC(=O)/C=C/c2cc3ccccc3cn2)c1Cl
• InChI: InChI=1S/C33H38ClN5O4/c1-4-24-10-7-11-27(32(24)34)22-36-33(42)38(3)29(13-14-30(40)39-18-16-37(2)17-19-39)23-43-31(41)15-12-28-20-25-8-5-6-9-26(25)21-35-28/h4-12,15,20-21,29H,1,13-14,16-19,22-23H2,2-3H3,(H,36,42)/b15-12+/t29-/m0/s1
• InChIKey: DJKLOGQEBUKSSB-XNCHTPKFSA-N
• XLogP: 4.85
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.15
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate?

The IUPAC name of [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate (CID 143764180) is [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate.

What is the SMILES notation for [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate?

The canonical SMILES for [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate is C=Cc1cccc(CNC(=O)N(C)[C@@H](CCC(=O)N2CCN(C)CC2)COC(=O)/C=C/c2cc3ccccc3cn2)c1Cl.

What is the InChIKey of [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate?

The InChIKey is DJKLOGQEBUKSSB-XNCHTPKFSA-N. The full InChI is InChI=1S/C33H38ClN5O4/c1-4-24-10-7-11-27(32(24)34)22-36-33(42)38(3)29(13-14-30(40)39-18-16-37(2)17-19-39)23-43-31(41)15-12-28-20-25-8-5-6-9-26(25)21-35-28/h4-12,15,20-21,29H,1,13-14,16-19,22-23H2,2-3H3,(H,36,42)/b15-12+/t29-/m0/s1.

What are the key properties of [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate?

[(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate has a molecular weight of 604.15 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] (E)-3-isoquinolin-3-ylprop-2-enoate is sourced from PubChem (CID 143764180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).