8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C27H32N2O3 — CID 74555877

IUPAC8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2C1CCC(O)C2CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N2O3/c30-25-12-11-22-26(31)24(21-9-5-2-6-10-21)19-32-27(22)23(25)18-29-15-13-28(14-16-29)17-20-7-3-1-4-8-20/h1-10,19,22-23,25,27,30H,11-18H2
InChIKeyQHYFEFJXEMBCOM-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.20
Rot. Bonds5

About 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 74555877) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID74555877
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2C1CCC(O)C2CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N2O3/c30-25-12-11-22-26(31)24(21-9-5-2-6-10-21)19-32-27(22)23(25)18-29-15-13-28(14-16-29)17-20-7-3-1-4-8-20/h1-10,19,22-23,25,27,30H,11-18H2
InChIKeyQHYFEFJXEMBCOM-UHFFFAOYSA-N
XLogP3.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 74555877) is 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccccc2)=COC2C1CCC(O)C2CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is QHYFEFJXEMBCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c30-25-12-11-22-26(31)24(21-9-5-2-6-10-21)19-32-27(22)23(25)18-29-15-13-28(14-16-29)17-20-7-3-1-4-8-20/h1-10,19,22-23,25,27,30H,11-18H2.
What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 432.56 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 74555877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).