1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide

C31H31N3O6 — CID 45189494

IUPAC1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3cccc4c3C(=O)N(Cc3ccc5c(c3)OCO5)C4=O)C2)cc1
InChIInChI=1S/C31H31N3O6/c1-38-23-10-7-20(8-11-23)13-14-32-29(35)22-4-3-15-33(18-22)25-6-2-5-24-28(25)31(37)34(30(24)36)17-21-9-12-26-27(16-21)40-19-39-26/h2,5-12,16,22H,3-4,13-15,17-19H2,1H3,(H,32,35)
InChIKeyOXQOMHKGQYBGCU-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.80
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 45189494) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID45189494
Molecular FormulaC31H31N3O6
Molecular Weight541.60 g/mol
Exact Mass541.22
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3cccc4c3C(=O)N(Cc3ccc5c(c3)OCO5)C4=O)C2)cc1
InChIInChI=1S/C31H31N3O6/c1-38-23-10-7-20(8-11-23)13-14-32-29(35)22-4-3-15-33(18-22)25-6-2-5-24-28(25)31(37)34(30(24)36)17-21-9-12-26-27(16-21)40-19-39-26/h2,5-12,16,22H,3-4,13-15,17-19H2,1H3,(H,32,35)
InChIKeyOXQOMHKGQYBGCU-UHFFFAOYSA-N
XLogP3.80
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 125161822
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45168051
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 45169200
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 45215778
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 125169409
N-[2-(4-methoxyphenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3223369
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 129426413
(3R)-1-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 124755820
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45221320
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 51905608

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide (CID 45189494) is 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)C2CCCN(c3cccc4c3C(=O)N(Cc3ccc5c(c3)OCO5)C4=O)C2)cc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is OXQOMHKGQYBGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-38-23-10-7-20(8-11-23)13-14-32-29(35)22-4-3-15-33(18-22)25-6-2-5-24-28(25)31(37)34(30(24)36)17-21-9-12-26-27(16-21)40-19-39-26/h2,5-12,16,22H,3-4,13-15,17-19H2,1H3,(H,32,35).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 45189494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).