3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C24H34N2O4 — CID 73258720

IUPAC3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3C(CCC(OCCN4CCN(C)CC4)C3C)C2=O)cc1
InChIInChI=1S/C24H34N2O4/c1-17-22(29-15-14-26-12-10-25(2)11-13-26)9-8-20-23(27)21(16-30-24(17)20)18-4-6-19(28-3)7-5-18/h4-7,16-17,20,22,24H,8-15H2,1-3H3
InChIKeyYAEHCTRNQYXXLQ-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.68
Rot. Bonds6

About 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73258720) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73258720
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3C(CCC(OCCN4CCN(C)CC4)C3C)C2=O)cc1
InChIInChI=1S/C24H34N2O4/c1-17-22(29-15-14-26-12-10-25(2)11-13-26)9-8-20-23(27)21(16-30-24(17)20)18-4-6-19(28-3)7-5-18/h4-7,16-17,20,22,24H,8-15H2,1-3H3
InChIKeyYAEHCTRNQYXXLQ-UHFFFAOYSA-N
XLogP2.68
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73258720) is 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccc(C2=COC3C(CCC(OCCN4CCN(C)CC4)C3C)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is YAEHCTRNQYXXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-17-22(29-15-14-26-12-10-25(2)11-13-26)9-8-20-23(27)21(16-30-24(17)20)18-4-6-19(28-3)7-5-18/h4-7,16-17,20,22,24H,8-15H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 414.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73258720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).