8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C25H28F3N5O2 — CID 166520790

IUPAC8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2c3ccc(N4CCN(C)CC4)cc3nn2C)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C25H28F3N5O2/c1-30-8-10-32(11-9-30)18-4-5-19-20(14-18)29-31(2)23(19)17-12-16-6-7-33(15-25(26,27)28)24(34)22(16)21(13-17)35-3/h4-5,12-14H,6-11,15H2,1-3H3
InChIKeyNWUKYJSLFJTZPN-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.56
Rot. Bonds4

About 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 166520790) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID166520790
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2c3ccc(N4CCN(C)CC4)cc3nn2C)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C25H28F3N5O2/c1-30-8-10-32(11-9-30)18-4-5-19-20(14-18)29-31(2)23(19)17-12-16-6-7-33(15-25(26,27)28)24(34)22(16)21(13-17)35-3/h4-5,12-14H,6-11,15H2,1-3H3
InChIKeyNWUKYJSLFJTZPN-UHFFFAOYSA-N
XLogP3.56
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 166520790) is 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2c3ccc(N4CCN(C)CC4)cc3nn2C)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is NWUKYJSLFJTZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-30-8-10-32(11-9-30)18-4-5-19-20(14-18)29-31(2)23(19)17-12-16-6-7-33(15-25(26,27)28)24(34)22(16)21(13-17)35-3/h4-5,12-14H,6-11,15H2,1-3H3.
What are the key properties of 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 487.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-[2-methyl-6-(4-methylpiperazin-1-yl)indazol-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166520790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).