(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one

C24H27NO3 — CID 59360148

IUPAC(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(=O)/C(=C\C1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H27NO3/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/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12-/i1D3,2D3
InChIKeyLPMOTUSFDTTWJL-JSDRAFBQSA-N
MW383.52 g/mol
LogP4.28
Rot. Bonds7

About (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one

(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one (PubChem CID 59360148) has the molecular formula C24H27NO3 and a molecular weight of 383.52 g/mol. Its IUPAC name is (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
PubChem CID59360148
Molecular FormulaC24H27NO3
Molecular Weight383.52 g/mol
Exact Mass383.24
IUPAC Name(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(=O)/C(=C\C1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H27NO3/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/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12-/i1D3,2D3
InChIKeyLPMOTUSFDTTWJL-JSDRAFBQSA-N
XLogP4.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one
CID 58249692
(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one
CID 67806738
2-[(E)-3-(1-benzylpiperidin-4-yl)prop-2-enyl]-5,6-dimethoxyindene-1,3-dione
CID 11560788
(2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride
CID 133108722
(2R)-2-[(R)-(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 76963216
(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 175025769
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
CID 140604647
2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one
CID 54120438
2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one
CID 54527052
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one?
The IUPAC name of (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one (CID 59360148) is (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one?
The canonical SMILES for (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one is [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(=O)/C(=C\C1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one?
The InChIKey is LPMOTUSFDTTWJL-JSDRAFBQSA-N. The full InChI is InChI=1S/C24H27NO3/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/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12-/i1D3,2D3.
What are the key properties of (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one?
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one has a molecular weight of 383.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one is sourced from PubChem (CID 59360148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).