1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine

C25H34N2O3 — CID 13015827

IUPAC1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine
SMILESCOc1cc2c(cc1OC)C(C)(CCCN1CCN(c3ccccc3)CC1)OCC2
InChIInChI=1S/C25H34N2O3/c1-25(22-19-24(29-3)23(28-2)18-20(22)10-17-30-25)11-7-12-26-13-15-27(16-14-26)21-8-5-4-6-9-21/h4-6,8-9,18-19H,7,10-17H2,1-3H3
InChIKeyUVTXCNCYQXWGHF-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.09
Rot. Bonds7

About 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine

1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine (PubChem CID 13015827) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine
PubChem CID13015827
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine
SMILESCOc1cc2c(cc1OC)C(C)(CCCN1CCN(c3ccccc3)CC1)OCC2
InChIInChI=1S/C25H34N2O3/c1-25(22-19-24(29-3)23(28-2)18-20(22)10-17-30-25)11-7-12-26-13-15-27(16-14-26)21-8-5-4-6-9-21/h4-6,8-9,18-19H,7,10-17H2,1-3H3
InChIKeyUVTXCNCYQXWGHF-UHFFFAOYSA-N
XLogP4.09
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-pyrrolidin-1-ylbutan-1-one
CID 135119086
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111213771
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665
6-[3-(4-phenylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-inden-5-ol;hydrochloride
CID 45264711
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
ethyl 2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)acetate
CID 13015775
(Z)-2-[4-(4,4-diphenylbutyl)-1-[2-(1-ethyl-6,7-dimethoxy-3,4-dihydroisochromen-1-yl)ethyl]piperazin-2-yl]but-2-enedioic acid
CID 70065564
1-[3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)oxy]propyl]-4-phenylpiperazine
CID 3060439
6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 21423163
5,6-dimethoxy-1-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]-2,3-dihydroindene-1-carbonitrile
CID 22990998

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine?
The IUPAC name of 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine (CID 13015827) is 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine?
The canonical SMILES for 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine is COc1cc2c(cc1OC)C(C)(CCCN1CCN(c3ccccc3)CC1)OCC2.
What is the InChIKey of 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine?
The InChIKey is UVTXCNCYQXWGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-25(22-19-24(29-3)23(28-2)18-20(22)10-17-30-25)11-7-12-26-13-15-27(16-14-26)21-8-5-4-6-9-21/h4-6,8-9,18-19H,7,10-17H2,1-3H3.
What are the key properties of 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine?
1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine has a molecular weight of 410.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)propyl]-4-phenylpiperazine is sourced from PubChem (CID 13015827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).