6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C30H34N2O3 — CID 175703033

IUPAC6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(C2CCN(CCc3ccccc3)C(C)C2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C30H34N2O3/c1-21-29(20-35-26-13-10-24-19-31-30(33)28(24)18-26)27(23-8-11-25(34-2)12-9-23)15-17-32(21)16-14-22-6-4-3-5-7-22/h3-13,18,21,27,29H,14-17,19-20H2,1-2H3,(H,31,33)
InChIKeyJVACUNCLGQTCDO-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.05
Rot. Bonds8

About 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 175703033) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID175703033
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(C2CCN(CCc3ccccc3)C(C)C2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C30H34N2O3/c1-21-29(20-35-26-13-10-24-19-31-30(33)28(24)18-26)27(23-8-11-25(34-2)12-9-23)15-17-32(21)16-14-22-6-4-3-5-7-22/h3-13,18,21,27,29H,14-17,19-20H2,1-2H3,(H,31,33)
InChIKeyJVACUNCLGQTCDO-UHFFFAOYSA-N
XLogP5.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 175703033) is 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is COc1ccc(C2CCN(CCc3ccccc3)C(C)C2COc2ccc3c(c2)C(=O)NC3)cc1.
What is the InChIKey of 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is JVACUNCLGQTCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-21-29(20-35-26-13-10-24-19-31-30(33)28(24)18-26)27(23-8-11-25(34-2)12-9-23)15-17-32(21)16-14-22-6-4-3-5-7-22/h3-13,18,21,27,29H,14-17,19-20H2,1-2H3,(H,31,33).
What are the key properties of 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 470.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175703033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).