2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide

C29H37FN6O3 — CID 66548244

IUPAC2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1nn(CC(=O)NCCCN2CCN(c3ccc(C)cc3C)CC2)c(=O)c2cc(F)ccc12
InChIInChI=1S/C29H37FN6O3/c1-4-31-27(37)18-25-23-8-7-22(30)17-24(23)29(39)36(33-25)19-28(38)32-10-5-11-34-12-14-35(15-13-34)26-9-6-20(2)16-21(26)3/h6-9,16-17H,4-5,10-15,18-19H2,1-3H3,(H,31,37)(H,32,38)
InChIKeyBKBQSJQYYNSKJG-UHFFFAOYSA-N
MW536.65 g/mol
LogP2.16
Rot. Bonds10

About 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide

2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide (PubChem CID 66548244) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide
PubChem CID66548244
Molecular FormulaC29H37FN6O3
Molecular Weight536.65 g/mol
Exact Mass536.29
IUPAC Name2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1nn(CC(=O)NCCCN2CCN(c3ccc(C)cc3C)CC2)c(=O)c2cc(F)ccc12
InChIInChI=1S/C29H37FN6O3/c1-4-31-27(37)18-25-23-8-7-22(30)17-24(23)29(39)36(33-25)19-28(38)32-10-5-11-34-12-14-35(15-13-34)26-9-6-20(2)16-21(26)3/h6-9,16-17H,4-5,10-15,18-19H2,1-3H3,(H,31,37)(H,32,38)
InChIKeyBKBQSJQYYNSKJG-UHFFFAOYSA-N
XLogP2.16
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide (CID 66548244) is 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide is CCNC(=O)Cc1nn(CC(=O)NCCCN2CCN(c3ccc(C)cc3C)CC2)c(=O)c2cc(F)ccc12.
What is the InChIKey of 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide?
The InChIKey is BKBQSJQYYNSKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-4-31-27(37)18-25-23-8-7-22(30)17-24(23)29(39)36(33-25)19-28(38)32-10-5-11-34-12-14-35(15-13-34)26-9-6-20(2)16-21(26)3/h6-9,16-17H,4-5,10-15,18-19H2,1-3H3,(H,31,37)(H,32,38).
What are the key properties of 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide?
2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide has a molecular weight of 536.65 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 66548244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).