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

C24H36ClNO3 — CID 14553674

IUPAC2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3CCCCC3)CC1)C2.Cl
InChIInChI=1S/C24H35NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h14-15,17-18,20H,3-13,16H2,1-2H3;1H
InChIKeyOKHAPSIDYWNJMZ-UHFFFAOYSA-N
MW422.01 g/mol
LogP5.16
Rot. Bonds6

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

2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 14553674) has the molecular formula C24H36ClNO3 and a molecular weight of 422.01 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
PubChem CID14553674
Molecular FormulaC24H36ClNO3
Molecular Weight422.01 g/mol
Exact Mass421.24
IUPAC Name2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3CCCCC3)CC1)C2.Cl
InChIInChI=1S/C24H35NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h14-15,17-18,20H,3-13,16H2,1-2H3;1H
InChIKeyOKHAPSIDYWNJMZ-UHFFFAOYSA-N
XLogP5.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.01
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride (CID 14553674) is 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3CCCCC3)CC1)C2.Cl.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is OKHAPSIDYWNJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h14-15,17-18,20H,3-13,16H2,1-2H3;1H.
What are the key properties of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride?
2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 422.01 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 14553674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).