7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one

C25H32N2O6 — CID 148774769

IUPAC7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one
SMILESCOc1cc2c(cc1OCC(O)CN1CCN(c3ccccc3OC)CC1)COC(C)C2=O
InChIInChI=1S/C25H32N2O6/c1-17-25(29)20-13-23(31-3)24(12-18(20)15-32-17)33-16-19(28)14-26-8-10-27(11-9-26)21-6-4-5-7-22(21)30-2/h4-7,12-13,17,19,28H,8-11,14-16H2,1-3H3
InChIKeyOJCXGWWREDEZIB-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.37
Rot. Bonds8

About 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one

7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one (PubChem CID 148774769) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one
PubChem CID148774769
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one
SMILESCOc1cc2c(cc1OCC(O)CN1CCN(c3ccccc3OC)CC1)COC(C)C2=O
InChIInChI=1S/C25H32N2O6/c1-17-25(29)20-13-23(31-3)24(12-18(20)15-32-17)33-16-19(28)14-26-8-10-27(11-9-26)21-6-4-5-7-22(21)30-2/h4-7,12-13,17,19,28H,8-11,14-16H2,1-3H3
InChIKeyOJCXGWWREDEZIB-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 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one?
The IUPAC name of 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one (CID 148774769) is 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one.
What is the SMILES notation for 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one?
The canonical SMILES for 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one is COc1cc2c(cc1OCC(O)CN1CCN(c3ccccc3OC)CC1)COC(C)C2=O.
What is the InChIKey of 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one?
The InChIKey is OJCXGWWREDEZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-17-25(29)20-13-23(31-3)24(12-18(20)15-32-17)33-16-19(28)14-26-8-10-27(11-9-26)21-6-4-5-7-22(21)30-2/h4-7,12-13,17,19,28H,8-11,14-16H2,1-3H3.
What are the key properties of 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one?
7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-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 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one is sourced from PubChem (CID 148774769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).