2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione

C26H29NO4 — CID 11560788

IUPAC2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione
SMILESCOc1cc2c(cc1OC)C(=O)C(C/C=C/C1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C26H29NO4/c1-30-23-15-21-22(16-24(23)31-2)26(29)20(25(21)28)10-6-9-18-11-13-27(14-12-18)17-19-7-4-3-5-8-19/h3-9,15-16,18,20H,10-14,17H2,1-2H3/b9-6+
InChIKeyNDESXEIGXOJQIM-RMKNXTFCSA-N
MW419.52 g/mol
LogP4.56
Rot. Bonds7

About 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione

2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione (PubChem CID 11560788) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione
PubChem CID11560788
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione
SMILESCOc1cc2c(cc1OC)C(=O)C(C/C=C/C1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C26H29NO4/c1-30-23-15-21-22(16-24(23)31-2)26(29)20(25(21)28)10-6-9-18-11-13-27(14-12-18)17-19-7-4-3-5-8-19/h3-9,15-16,18,20H,10-14,17H2,1-2H3/b9-6+
InChIKeyNDESXEIGXOJQIM-RMKNXTFCSA-N
XLogP4.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 10179997
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one;hydrochloride
CID 10179996
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 175025769
(2R)-2-[(R)-(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 76963216
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
CID 59360148
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
CID 140604647
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one
CID 67806738
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione?
The IUPAC name of 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione (CID 11560788) is 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione?
The canonical SMILES for 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione is COc1cc2c(cc1OC)C(=O)C(C/C=C/C1CCN(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione?
The InChIKey is NDESXEIGXOJQIM-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H29NO4/c1-30-23-15-21-22(16-24(23)31-2)26(29)20(25(21)28)10-6-9-18-11-13-27(14-12-18)17-19-7-4-3-5-8-19/h3-9,15-16,18,20H,10-14,17H2,1-2H3/b9-6+.
What are the key properties of 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione?
2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione has a molecular weight of 419.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione is sourced from PubChem (CID 11560788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).