5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C27H32N2O5 — CID 90045537

IUPAC5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1CCC2=O
InChIInChI=1S/C27H32N2O5/c1-16-18-7-8-24(30)21(18)5-3-19(16)25(31)13-28-9-11-29(12-10-28)14-26(32)20-4-6-22-23(17(20)2)15-34-27(22)33/h3-6,25-26,31-32H,7-15H2,1-2H3
InChIKeyJADSUADSVNACTP-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.49
Rot. Bonds6

About 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 90045537) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID90045537
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1CCC2=O
InChIInChI=1S/C27H32N2O5/c1-16-18-7-8-24(30)21(18)5-3-19(16)25(31)13-28-9-11-29(12-10-28)14-26(32)20-4-6-22-23(17(20)2)15-34-27(22)33/h3-6,25-26,31-32H,7-15H2,1-2H3
InChIKeyJADSUADSVNACTP-UHFFFAOYSA-N
XLogP2.49
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 90045537) is 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CN2CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1CCC2=O.
What is the InChIKey of 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is JADSUADSVNACTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-16-18-7-8-24(30)21(18)5-3-19(16)25(31)13-28-9-11-29(12-10-28)14-26(32)20-4-6-22-23(17(20)2)15-34-27(22)33/h3-6,25-26,31-32H,7-15H2,1-2H3.
What are the key properties of 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 464.56 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 90045537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).