N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide

C42H43N5O3 — CID 135984977

About N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide

N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide (PubChem CID 135984977) has the molecular formula C42H43N5O3 and a molecular weight of 665.84 g/mol. Its IUPAC name is N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide.

Molecular Properties

• Compound Name: N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide
• PubChem CID: 135984977
• Molecular Formula: C42H43N5O3
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.34
• IUPAC Name: N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide
• SMILES: CC1CCCCN1CCCNCC(=O)NCc1ccc(-c2ccc(C3=NC(=O)c4c(-c5ccc(-c6ccccc6)cc5)[nH]c(O)c43)cc2)cc1
• InChI: InChI=1S/C42H43N5O3/c1-28-8-5-6-24-47(28)25-7-23-43-27-36(48)44-26-29-11-13-31(14-12-29)33-17-21-35(22-18-33)40-38-37(41(49)46-40)39(45-42(38)50)34-19-15-32(16-20-34)30-9-3-2-4-10-30/h2-4,9-22,28,43,45,50H,5-8,23-27H2,1H3,(H,44,48)
• InChIKey: WYKJALBFGPBZQL-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 109.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide?

The IUPAC name of N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide (CID 135984977) is N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide.

What is the SMILES notation for N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide?

The canonical SMILES for N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide is CC1CCCCN1CCCNCC(=O)NCc1ccc(-c2ccc(C3=NC(=O)c4c(-c5ccc(-c6ccccc6)cc5)[nH]c(O)c43)cc2)cc1.

What is the InChIKey of N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide?

The InChIKey is WYKJALBFGPBZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N5O3/c1-28-8-5-6-24-47(28)25-7-23-43-27-36(48)44-26-29-11-13-31(14-12-29)33-17-21-35(22-18-33)40-38-37(41(49)46-40)39(45-42(38)50)34-19-15-32(16-20-34)30-9-3-2-4-10-30/h2-4,9-22,28,43,45,50H,5-8,23-27H2,1H3,(H,44,48).

What are the key properties of N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide?

N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide has a molecular weight of 665.84 g/mol, XLogP of 7.18, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]phenyl]methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide is sourced from PubChem (CID 135984977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).