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

C25H32ClNO3 — CID 14553654

IUPAC5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3C)CC1)C2.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-17-6-4-5-7-19(17)16-26-10-8-18(9-11-26)12-21-13-20-14-23(28-2)24(29-3)15-22(20)25(21)27;/h4-7,14-15,18,21H,8-13,16H2,1-3H3;1H
InChIKeyHWGFISAMJRWKSE-UHFFFAOYSA-N
MW429.99 g/mol
LogP5.09
Rot. Bonds6

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

5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 14553654) has the molecular formula C25H32ClNO3 and a molecular weight of 429.99 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
PubChem CID14553654
Molecular FormulaC25H32ClNO3
Molecular Weight429.99 g/mol
Exact Mass429.21
IUPAC Name5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3C)CC1)C2.Cl
InChIInChI=1S/C25H31NO3.ClH/c1-17-6-4-5-7-19(17)16-26-10-8-18(9-11-26)12-21-13-20-14-23(28-2)24(29-3)15-22(20)25(21)27;/h4-7,14-15,18,21H,8-13,16H2,1-3H3;1H
InChIKeyHWGFISAMJRWKSE-UHFFFAOYSA-N
XLogP5.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.09
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-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride (CID 14553654) is 5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3C)CC1)C2.Cl.
What is the InChIKey of 5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is HWGFISAMJRWKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3.ClH/c1-17-6-4-5-7-19(17)16-26-10-8-18(9-11-26)12-21-13-20-14-23(28-2)24(29-3)15-22(20)25(21)27;/h4-7,14-15,18,21H,8-13,16H2,1-3H3;1H.
What are the key properties of 5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride?
5,6-dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 5.09, 6 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-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 14553654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).