1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine

C24H31ClN2O3 — CID 13015821

IUPAC1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine
SMILESCOc1cc2c(cc1OC)C(C)(CCN1CCN(c3ccccc3Cl)CC1)OCC2
InChIInChI=1S/C24H31ClN2O3/c1-24(19-17-23(29-3)22(28-2)16-18(19)8-15-30-24)9-10-26-11-13-27(14-12-26)21-7-5-4-6-20(21)25/h4-7,16-17H,8-15H2,1-3H3
InChIKeyITXYGSDFURIHJB-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.36
Rot. Bonds6

About 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine

1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine (PubChem CID 13015821) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine
PubChem CID13015821
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine
SMILESCOc1cc2c(cc1OC)C(C)(CCN1CCN(c3ccccc3Cl)CC1)OCC2
InChIInChI=1S/C24H31ClN2O3/c1-24(19-17-23(29-3)22(28-2)16-18(19)8-15-30-24)9-10-26-11-13-27(14-12-26)21-7-5-4-6-20(21)25/h4-7,16-17H,8-15H2,1-3H3
InChIKeyITXYGSDFURIHJB-UHFFFAOYSA-N
XLogP4.36
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine?
The IUPAC name of 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine (CID 13015821) is 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine is COc1cc2c(cc1OC)C(C)(CCN1CCN(c3ccccc3Cl)CC1)OCC2.
What is the InChIKey of 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine?
The InChIKey is ITXYGSDFURIHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-24(19-17-23(29-3)22(28-2)16-18(19)8-15-30-24)9-10-26-11-13-27(14-12-26)21-7-5-4-6-20(21)25/h4-7,16-17H,8-15H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine?
1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine has a molecular weight of 430.98 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[2-(6,7-dimethoxy-1-methyl-3,4-dihydroisochromen-1-yl)ethyl]piperazine is sourced from PubChem (CID 13015821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).