1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone

C23H24N2O4 — CID 97407777

IUPAC1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2C2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C23H24N2O4/c1-16(26)25-13-18-4-2-3-5-19(18)23(14-25)8-10-24(11-9-23)22(27)17-6-7-20-21(12-17)29-15-28-20/h2-7,12H,8-11,13-15H2,1H3
InChIKeyJRAGELIDSBFPEW-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.95
Rot. Bonds1

About 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone

1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone (PubChem CID 97407777) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
PubChem CID97407777
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2C2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C23H24N2O4/c1-16(26)25-13-18-4-2-3-5-19(18)23(14-25)8-10-24(11-9-23)22(27)17-6-7-20-21(12-17)29-15-28-20/h2-7,12H,8-11,13-15H2,1H3
InChIKeyJRAGELIDSBFPEW-UHFFFAOYSA-N
XLogP2.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone with MolForge

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Related Compounds

1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073560
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
(5R)-2-(1,3-benzodioxole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 25385054
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
1-[1'-(1-benzofuran-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 58089777
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110114223
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone (CID 97407777) is 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone is CC(=O)N1Cc2ccccc2C2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
The InChIKey is JRAGELIDSBFPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-16(26)25-13-18-4-2-3-5-19(18)23(14-25)8-10-24(11-9-23)22(27)17-6-7-20-21(12-17)29-15-28-20/h2-7,12H,8-11,13-15H2,1H3.
What are the key properties of 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone?
1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone has a molecular weight of 392.46 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 97407777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).