(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate

C28H26F3N3O8 — CID 87888941

IUPAC(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate
SMILESCOc1cc2c(C(=O)OC(=O)C(F)(F)F)cnc(C(=O)c3cccc(OCC(=O)N4CCN(C)CC4)c3)c2cc1OC
InChIInChI=1S/C28H26F3N3O8/c1-33-7-9-34(10-8-33)23(35)15-41-17-6-4-5-16(11-17)25(36)24-19-13-22(40-3)21(39-2)12-18(19)20(14-32-24)26(37)42-27(38)28(29,30)31/h4-6,11-14H,7-10,15H2,1-3H3
InChIKeyGDUDTZVLJKYMKN-UHFFFAOYSA-N
MW589.52 g/mol
LogP2.88
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate

(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate (PubChem CID 87888941) has the molecular formula C28H26F3N3O8 and a molecular weight of 589.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate
PubChem CID87888941
Molecular FormulaC28H26F3N3O8
Molecular Weight589.52 g/mol
Exact Mass589.17
IUPAC Name(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate
SMILESCOc1cc2c(C(=O)OC(=O)C(F)(F)F)cnc(C(=O)c3cccc(OCC(=O)N4CCN(C)CC4)c3)c2cc1OC
InChIInChI=1S/C28H26F3N3O8/c1-33-7-9-34(10-8-33)23(35)15-41-17-6-4-5-16(11-17)25(36)24-19-13-22(40-3)21(39-2)12-18(19)20(14-32-24)26(37)42-27(38)28(29,30)31/h4-6,11-14H,7-10,15H2,1-3H3
InChIKeyGDUDTZVLJKYMKN-UHFFFAOYSA-N
XLogP2.88
TPSA124.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
CID 159787544
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
CID 142966475
6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
CID 11166544
2-[3-(hydroxymethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 28561862
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
6-methoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
CID 57390973
2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 4733176
1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11200490
2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 121364190
2-(3-methoxyphenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782662
2,2,2-trifluoro-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533450

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate (CID 87888941) is (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate is COc1cc2c(C(=O)OC(=O)C(F)(F)F)cnc(C(=O)c3cccc(OCC(=O)N4CCN(C)CC4)c3)c2cc1OC.
What is the InChIKey of (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate?
The InChIKey is GDUDTZVLJKYMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O8/c1-33-7-9-34(10-8-33)23(35)15-41-17-6-4-5-16(11-17)25(36)24-19-13-22(40-3)21(39-2)12-18(19)20(14-32-24)26(37)42-27(38)28(29,30)31/h4-6,11-14H,7-10,15H2,1-3H3.
What are the key properties of (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate?
(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate has a molecular weight of 589.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate is sourced from PubChem (CID 87888941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).