5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride

C25H32ClNO3 — CID 14553672

IUPAC5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CCc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-28-23-16-20-15-21(25(27)22(20)17-24(23)29-2)14-19-9-12-26(13-10-19)11-8-18-6-4-3-5-7-18;/h3-7,16-17,19,21H,8-15H2,1-2H3;1H
InChIKeyROGVEDCTZCOLGD-UHFFFAOYSA-N
MW429.99 g/mol
LogP4.83
Rot. Bonds7

About 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride

5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 14553672) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
PubChem CID14553672
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CCc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-28-23-16-20-15-21(25(27)22(20)17-24(23)29-2)14-19-9-12-26(13-10-19)11-8-18-6-4-3-5-7-18;/h3-7,16-17,19,21H,8-15H2,1-2H3;1H
InChIKeyROGVEDCTZCOLGD-UHFFFAOYSA-N
XLogP4.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride (CID 14553672) is 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCc3ccccc3)CC1)C2.Cl.
What is the InChIKey of 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is ROGVEDCTZCOLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3.ClH/c1-28-23-16-20-15-21(25(27)22(20)17-24(23)29-2)14-19-9-12-26(13-10-19)11-8-18-6-4-3-5-7-18;/h3-7,16-17,19,21H,8-15H2,1-2H3;1H.
What are the key properties of 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 14553672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).