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

C24H35NO3 — CID 10178169

IUPAC2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3CCCCC3)CC1)C2
InChIInChI=1S/C24H35NO3/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
InChIKeyBRSFFGZGURCVGX-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.74
Rot. Bonds6

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

2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 10178169) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID10178169
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3CCCCC3)CC1)C2
InChIInChI=1S/C24H35NO3/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
InChIKeyBRSFFGZGURCVGX-UHFFFAOYSA-N
XLogP4.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.74
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?
The IUPAC name of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 10178169) is 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1CCN(CC3CCCCC3)CC1)C2.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is BRSFFGZGURCVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/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.
What are the key properties of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 385.55 g/mol, XLogP of 4.74, 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 is sourced from PubChem (CID 10178169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).