3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide

C32H30F3N5O5 — CID 5199124

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide (PubChem CID 5199124) has the molecular formula C32H30F3N5O5 and a molecular weight of 621.62 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide
• PubChem CID: 5199124
• Molecular Formula: C32H30F3N5O5
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.22
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide
• SMILES: O=C(CCN1CCN(Cc2ccc3c(c2)OCO3)CC1)NN=Cc1c(O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12
• InChI: InChI=1S/C32H30F3N5O5/c33-32(34,35)25-7-3-4-8-26(25)40-30(42)23-6-2-1-5-22(23)24(31(40)43)18-36-37-29(41)11-12-38-13-15-39(16-14-38)19-21-9-10-27-28(17-21)45-20-44-27/h1-10,17-18,43H,11-16,19-20H2,(H,37,41)
• InChIKey: WGBYPLJJRDOACT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide?

The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide (CID 5199124) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide.

What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide?

The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide is O=C(CCN1CCN(Cc2ccc3c(c2)OCO3)CC1)NN=Cc1c(O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12.

What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide?

The InChIKey is WGBYPLJJRDOACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O5/c33-32(34,35)25-7-3-4-8-26(25)40-30(42)23-6-2-1-5-22(23)24(31(40)43)18-36-37-29(41)11-12-38-13-15-39(16-14-38)19-21-9-10-27-28(17-21)45-20-44-27/h1-10,17-18,43H,11-16,19-20H2,(H,37,41).

What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide?

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide has a molecular weight of 621.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide is sourced from PubChem (CID 5199124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).