1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine

C17H26N2O3 — CID 3053553

IUPAC1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine
SMILESCOc1cc2c(cc1OC)C(CN1CCN(C)CC1)OCC2
InChIInChI=1S/C17H26N2O3/c1-18-5-7-19(8-6-18)12-17-14-11-16(21-3)15(20-2)10-13(14)4-9-22-17/h10-11,17H,4-9,12H2,1-3H3
InChIKeyISDFNBCLXCQCHZ-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.57
Rot. Bonds4

About 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine

1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine (PubChem CID 3053553) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine
PubChem CID3053553
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine
SMILESCOc1cc2c(cc1OC)C(CN1CCN(C)CC1)OCC2
InChIInChI=1S/C17H26N2O3/c1-18-5-7-19(8-6-18)12-17-14-11-16(21-3)15(20-2)10-13(14)4-9-22-17/h10-11,17H,4-9,12H2,1-3H3
InChIKeyISDFNBCLXCQCHZ-UHFFFAOYSA-N
XLogP1.57
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine (CID 3053553) is 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine is COc1cc2c(cc1OC)C(CN1CCN(C)CC1)OCC2.
What is the InChIKey of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine?
The InChIKey is ISDFNBCLXCQCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-18-5-7-19(8-6-18)12-17-14-11-16(21-3)15(20-2)10-13(14)4-9-22-17/h10-11,17H,4-9,12H2,1-3H3.
What are the key properties of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine?
1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine has a molecular weight of 306.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-methylpiperazine is sourced from PubChem (CID 3053553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).