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

C35H37N5O3 — CID 135984990

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

N-[[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide (PubChem CID 135984990) has the molecular formula C35H37N5O3 and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide.

Molecular Properties

• Compound Name: N-[[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide
• PubChem CID: 135984990
• Molecular Formula: C35H37N5O3
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.29
• IUPAC Name: N-[[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide
• SMILES: O=C(CNCCCN1CCCCC1)NCc1ccc(C2=NC(=O)c3c(-c4ccc(-c5ccccc5)cc4)[nH]c(O)c32)cc1
• InChI: InChI=1S/C35H37N5O3/c41-29(23-36-18-7-21-40-19-5-2-6-20-40)37-22-24-10-12-27(13-11-24)32-30-31(35(43)38-32)33(39-34(30)42)28-16-14-26(15-17-28)25-8-3-1-4-9-25/h1,3-4,8-17,36,39,42H,2,5-7,18-23H2,(H,37,41)
• InChIKey: QZTFRFLQUJSSIR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 109.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	5.13
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-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide?

The IUPAC name of N-[[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide (CID 135984990) is N-[[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide.

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

The canonical SMILES for N-[[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide is O=C(CNCCCN1CCCCC1)NCc1ccc(C2=NC(=O)c3c(-c4ccc(-c5ccccc5)cc4)[nH]c(O)c32)cc1.

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

The InChIKey is QZTFRFLQUJSSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3/c41-29(23-36-18-7-21-40-19-5-2-6-20-40)37-22-24-10-12-27(13-11-24)32-30-31(35(43)38-32)33(39-34(30)42)28-16-14-26(15-17-28)25-8-3-1-4-9-25/h1,3-4,8-17,36,39,42H,2,5-7,18-23H2,(H,37,41).

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

N-[[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide has a molecular weight of 575.71 g/mol, XLogP of 5.13, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-hydroxy-6-oxo-1-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]methyl]-2-(3-piperidin-1-ylpropylamino)acetamide is sourced from PubChem (CID 135984990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).