3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C25H35NO5 — CID 73401798

IUPAC3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3CC(OCCN4CCC(C)CC4)CCC3C2=O)cc1OC
InChIInChI=1S/C25H35NO5/c1-17-8-10-26(11-9-17)12-13-30-19-5-6-20-23(15-19)31-16-21(25(20)27)18-4-7-22(28-2)24(14-18)29-3/h4,7,14,16-17,19-20,23H,5-6,8-13,15H2,1-3H3
InChIKeySRVMGWRNUPXIRA-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.93
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 73401798) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73401798
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3CC(OCCN4CCC(C)CC4)CCC3C2=O)cc1OC
InChIInChI=1S/C25H35NO5/c1-17-8-10-26(11-9-17)12-13-30-19-5-6-20-23(15-19)31-16-21(25(20)27)18-4-7-22(28-2)24(14-18)29-3/h4,7,14,16-17,19-20,23H,5-6,8-13,15H2,1-3H3
InChIKeySRVMGWRNUPXIRA-UHFFFAOYSA-N
XLogP3.93
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 73401798) is 3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccc(C2=COC3CC(OCCN4CCC(C)CC4)CCC3C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is SRVMGWRNUPXIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5/c1-17-8-10-26(11-9-17)12-13-30-19-5-6-20-23(15-19)31-16-21(25(20)27)18-4-7-22(28-2)24(14-18)29-3/h4,7,14,16-17,19-20,23H,5-6,8-13,15H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 429.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-[2-(4-methylpiperidin-1-yl)ethoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 73401798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).