4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide

C56H62N12O4 — CID 91442619

About 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide

4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide (PubChem CID 91442619) has the molecular formula C56H62N12O4 and a molecular weight of 967.19 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
• PubChem CID: 91442619
• Molecular Formula: C56H62N12O4
• Molecular Weight: 967.19 g/mol
• Exact Mass: 966.50
• IUPAC Name: 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
• SMILES: CN1CCN(C(=O)NC(C(=O)N2CCCC2c2cc(-c3ccc(C#Cc4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)N6CCN(C)CC6)c6ccccc6)[nH]5)cc4)cc3)n[nH]2)c2ccccc2)CC1
• InChI: InChI=1S/C56H62N12O4/c1-63-29-33-65(34-30-63)55(71)59-50(43-11-5-3-6-12-43)53(69)67-27-9-15-48(67)46-37-45(61-62-46)41-23-19-39(20-24-41)17-18-40-21-25-42(26-22-40)47-38-57-52(58-47)49-16-10-28-68(49)54(70)51(44-13-7-4-8-14-44)60-56(72)66-35-31-64(2)32-36-66/h3-8,11-14,19-26,37-38,48-51H,9-10,15-16,27-36H2,1-2H3,(H,57,58)(H,59,71)(H,60,72)(H,61,62)
• InChIKey: MRBMEBHGJXEOKN-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 169.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.19
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?

The IUPAC name of 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide (CID 91442619) is 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?

The canonical SMILES for 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide is CN1CCN(C(=O)NC(C(=O)N2CCCC2c2cc(-c3ccc(C#Cc4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)N6CCN(C)CC6)c6ccccc6)[nH]5)cc4)cc3)n[nH]2)c2ccccc2)CC1.

What is the InChIKey of 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?

The InChIKey is MRBMEBHGJXEOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N12O4/c1-63-29-33-65(34-30-63)55(71)59-50(43-11-5-3-6-12-43)53(69)67-27-9-15-48(67)46-37-45(61-62-46)41-23-19-39(20-24-41)17-18-40-21-25-42(26-22-40)47-38-57-52(58-47)49-16-10-28-68(49)54(70)51(44-13-7-4-8-14-44)60-56(72)66-35-31-64(2)32-36-66/h3-8,11-14,19-26,37-38,48-51H,9-10,15-16,27-36H2,1-2H3,(H,57,58)(H,59,71)(H,60,72)(H,61,62).

What are the key properties of 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?

4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide has a molecular weight of 967.19 g/mol, XLogP of 6.59, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[2-[3-[4-[2-[4-[2-[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 91442619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).