5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

C26H33NO3 — CID 71013646

IUPAC5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(C)cc3)CC1)C2
InChIInChI=1S/C26H33NO3/c1-4-30-25-15-21-14-22(26(28)23(21)16-24(25)29-3)13-19-9-11-27(12-10-19)17-20-7-5-18(2)6-8-20/h5-8,15-16,19,22H,4,9-14,17H2,1-3H3
InChIKeyLAZNRMKENJHZOV-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.06
Rot. Bonds7

About 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one (PubChem CID 71013646) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
PubChem CID71013646
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(C)cc3)CC1)C2
InChIInChI=1S/C26H33NO3/c1-4-30-25-15-21-14-22(26(28)23(21)16-24(25)29-3)13-19-9-11-27(12-10-19)17-20-7-5-18(2)6-8-20/h5-8,15-16,19,22H,4,9-14,17H2,1-3H3
InChIKeyLAZNRMKENJHZOV-UHFFFAOYSA-N
XLogP5.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one with MolForge

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Related Compounds

2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2,3-dihydroinden-1-one
CID 10310354
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 14553659
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 10173392
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one (CID 71013646) is 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one is CCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(C)cc3)CC1)C2.
What is the InChIKey of 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The InChIKey is LAZNRMKENJHZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-4-30-25-15-21-14-22(26(28)23(21)16-24(25)29-3)13-19-9-11-27(12-10-19)17-20-7-5-18(2)6-8-20/h5-8,15-16,19,22H,4,9-14,17H2,1-3H3.
What are the key properties of 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one has a molecular weight of 407.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 71013646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).