8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one

C25H32N2O6 — CID 155533111

IUPAC8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
SMILESCOc1ccccc1N1CCN(CC(O)COc2c(OC)ccc3c2COC(C)C3=O)CC1
InChIInChI=1S/C25H32N2O6/c1-17-24(29)19-8-9-23(31-3)25(20(19)16-32-17)33-15-18(28)14-26-10-12-27(13-11-26)21-6-4-5-7-22(21)30-2/h4-9,17-18,28H,10-16H2,1-3H3
InChIKeyPQVABFDPXSNCOI-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.37
Rot. Bonds8

About 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one

8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one (PubChem CID 155533111) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one.

Molecular Properties

Compound Name8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
PubChem CID155533111
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
SMILESCOc1ccccc1N1CCN(CC(O)COc2c(OC)ccc3c2COC(C)C3=O)CC1
InChIInChI=1S/C25H32N2O6/c1-17-24(29)19-8-9-23(31-3)25(20(19)16-32-17)33-15-18(28)14-26-10-12-27(13-11-26)21-6-4-5-7-22(21)30-2/h4-9,17-18,28H,10-16H2,1-3H3
InChIKeyPQVABFDPXSNCOI-UHFFFAOYSA-N
XLogP2.37
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one?
The IUPAC name of 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one (CID 155533111) is 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one.
What is the SMILES notation for 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one?
The canonical SMILES for 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one is COc1ccccc1N1CCN(CC(O)COc2c(OC)ccc3c2COC(C)C3=O)CC1.
What is the InChIKey of 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one?
The InChIKey is PQVABFDPXSNCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-17-24(29)19-8-9-23(31-3)25(20(19)16-32-17)33-15-18(28)14-26-10-12-27(13-11-26)21-6-4-5-7-22(21)30-2/h4-9,17-18,28H,10-16H2,1-3H3.
What are the key properties of 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one?
8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one has a molecular weight of 456.54 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one is sourced from PubChem (CID 155533111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).