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

C21H28N2O3 — CID 73453286

IUPAC7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCN1CCN(CC2C(O)CCC3C(=O)C(c4ccccc4)=COC32)CC1
InChIInChI=1S/C21H28N2O3/c1-22-9-11-23(12-10-22)13-17-19(24)8-7-16-20(25)18(14-26-21(16)17)15-5-3-2-4-6-15/h2-6,14,16-17,19,21,24H,7-13H2,1H3
InChIKeyRQVPJENQHKRQLA-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.63
Rot. Bonds3

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

7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73453286) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73453286
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCN1CCN(CC2C(O)CCC3C(=O)C(c4ccccc4)=COC32)CC1
InChIInChI=1S/C21H28N2O3/c1-22-9-11-23(12-10-22)13-17-19(24)8-7-16-20(25)18(14-26-21(16)17)15-5-3-2-4-6-15/h2-6,14,16-17,19,21,24H,7-13H2,1H3
InChIKeyRQVPJENQHKRQLA-UHFFFAOYSA-N
XLogP1.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73453286) is 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CN1CCN(CC2C(O)CCC3C(=O)C(c4ccccc4)=COC32)CC1.
What is the InChIKey of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is RQVPJENQHKRQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-22-9-11-23(12-10-22)13-17-19(24)8-7-16-20(25)18(14-26-21(16)17)15-5-3-2-4-6-15/h2-6,14,16-17,19,21,24H,7-13H2,1H3.
What are the key properties of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 356.47 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73453286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).