3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one

C22H26N2O3 — CID 163801306

IUPAC3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one
SMILESCCC1=C(OC)CCC(c2cc3ccc(N4CCNCC4)cc3c(=O)o2)=C1
InChIInChI=1S/C22H26N2O3/c1-3-15-12-17(5-7-20(15)26-2)21-13-16-4-6-18(14-19(16)22(25)27-21)24-10-8-23-9-11-24/h4,6,12-14,23H,3,5,7-11H2,1-2H3
InChIKeyNFFGNAGHYUOOIA-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.69
Rot. Bonds4

About 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one

3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one (PubChem CID 163801306) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one.

Molecular Properties

Compound Name3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one
PubChem CID163801306
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one
SMILESCCC1=C(OC)CCC(c2cc3ccc(N4CCNCC4)cc3c(=O)o2)=C1
InChIInChI=1S/C22H26N2O3/c1-3-15-12-17(5-7-20(15)26-2)21-13-16-4-6-18(14-19(16)22(25)27-21)24-10-8-23-9-11-24/h4,6,12-14,23H,3,5,7-11H2,1-2H3
InChIKeyNFFGNAGHYUOOIA-UHFFFAOYSA-N
XLogP3.69
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one with MolForge

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Related Compounds

ethane;1-(4-ethyl-3-methoxyphenyl)piperazine
CID 176935078
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
1-(2-ethyl-1-benzofuran-6-yl)piperazine
CID 84726276
3-(3,4-dihydroxyphenyl)-7-(3-methylpiperazin-1-yl)isochromen-1-one
CID 123584189
ethane;1-(3-methoxy-4-methylphenyl)piperazine
CID 144693036
1-(4-chloro-3-methoxyphenyl)piperazine;propane
CID 145414306
1-(4-ethoxy-3-methoxyphenyl)piperazine
CID 70276444
1-(8-ethoxynaphthalen-2-yl)piperazine
CID 22636200
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
1-butyl-6-piperazin-1-ylquinolin-2-one
CID 117099735
2-methoxy-4-piperazin-1-ylphenol
CID 24820540
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one?
The IUPAC name of 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one (CID 163801306) is 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one.
What is the SMILES notation for 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one?
The canonical SMILES for 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one is CCC1=C(OC)CCC(c2cc3ccc(N4CCNCC4)cc3c(=O)o2)=C1.
What is the InChIKey of 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one?
The InChIKey is NFFGNAGHYUOOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-15-12-17(5-7-20(15)26-2)21-13-16-4-6-18(14-19(16)22(25)27-21)24-10-8-23-9-11-24/h4,6,12-14,23H,3,5,7-11H2,1-2H3.
What are the key properties of 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one?
3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methoxycyclohexa-1,3-dien-1-yl)-7-piperazin-1-ylisochromen-1-one is sourced from PubChem (CID 163801306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).