2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide

C33H39N5O4 — CID 10674564

About 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide

2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide (PubChem CID 10674564) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
• PubChem CID: 10674564
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
• SMILES: CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
• InChI: InChI=1S/C33H39N5O4/c1-23(2)42-30-9-6-5-8-29(30)37-20-18-36(19-21-37)17-7-16-34-31(39)24-10-15-27-28(22-24)33(41)38(32(27)40)26-13-11-25(12-14-26)35(3)4/h5-6,8-15,22-23H,7,16-21H2,1-4H3,(H,34,39)
• InChIKey: OTYOCRKXZWOSNV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?

The IUPAC name of 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide (CID 10674564) is 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide.

What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide is CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1.

What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?

The InChIKey is OTYOCRKXZWOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-23(2)42-30-9-6-5-8-29(30)37-20-18-36(19-21-37)17-7-16-34-31(39)24-10-15-27-28(22-24)33(41)38(32(27)40)26-13-11-25(12-14-26)35(3)4/h5-6,8-15,22-23H,7,16-21H2,1-4H3,(H,34,39).

What are the key properties of 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?

2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide is sourced from PubChem (CID 10674564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).