methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate

C24H32N2O6 — CID 74574088

IUPACmethyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
SMILESCCN1CCN(CC2C(O)CCC3C(=O)C(Oc4ccc(C(=O)OC)cc4)=COC32)CC1
InChIInChI=1S/C24H32N2O6/c1-3-25-10-12-26(13-11-25)14-19-20(27)9-8-18-22(28)21(15-31-23(18)19)32-17-6-4-16(5-7-17)24(29)30-2/h4-7,15,18-20,23,27H,3,8-14H2,1-2H3
InChIKeyOUCKUQJDWYHMEA-UHFFFAOYSA-N
MW444.53 g/mol
LogP1.69
Rot. Bonds6

About methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate

methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate (PubChem CID 74574088) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
PubChem CID74574088
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Namemethyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate
SMILESCCN1CCN(CC2C(O)CCC3C(=O)C(Oc4ccc(C(=O)OC)cc4)=COC32)CC1
InChIInChI=1S/C24H32N2O6/c1-3-25-10-12-26(13-11-25)14-19-20(27)9-8-18-22(28)21(15-31-23(18)19)32-17-6-4-16(5-7-17)24(29)30-2/h4-7,15,18-20,23,27H,3,8-14H2,1-2H3
InChIKeyOUCKUQJDWYHMEA-UHFFFAOYSA-N
XLogP1.69
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate (CID 74574088) is methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate is CCN1CCN(CC2C(O)CCC3C(=O)C(Oc4ccc(C(=O)OC)cc4)=COC32)CC1.
What is the InChIKey of methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate?
The InChIKey is OUCKUQJDWYHMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-3-25-10-12-26(13-11-25)14-19-20(27)9-8-18-22(28)21(15-31-23(18)19)32-17-6-4-16(5-7-17)24(29)30-2/h4-7,15,18-20,23,27H,3,8-14H2,1-2H3.
What are the key properties of methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate?
methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate has a molecular weight of 444.53 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate is sourced from PubChem (CID 74574088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).