N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide

C25H32FN5O2 — CID 129206840

About N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide

N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 129206840) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 129206840
• Molecular Formula: C25H32FN5O2
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.25
• IUPAC Name: N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)NCc3ccc(F)cc32)c(C)c1N(C)C(=O)CCN1CCN(C)CC1
• InChI: InChI=1S/C25H32FN5O2/c1-16-22(14-21-20-13-19(26)6-5-18(20)15-27-25(21)33)28-17(2)24(16)30(4)23(32)7-8-31-11-9-29(3)10-12-31/h5-6,13-14,28H,7-12,15H2,1-4H3,(H,27,33)/b21-14-
• InChIKey: KLEVHYOKZMDXLJ-STZFKDTASA-N
• XLogP: 2.54
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide (CID 129206840) is N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide is Cc1[nH]c(/C=C2\C(=O)NCc3ccc(F)cc32)c(C)c1N(C)C(=O)CCN1CCN(C)CC1.

What is the InChIKey of N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is KLEVHYOKZMDXLJ-STZFKDTASA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-16-22(14-21-20-13-19(26)6-5-18(20)15-27-25(21)33)28-17(2)24(16)30(4)23(32)7-8-31-11-9-29(3)10-12-31/h5-6,13-14,28H,7-12,15H2,1-4H3,(H,27,33)/b21-14-.

What are the key properties of N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide?

N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 453.56 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 129206840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).