1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C27H31N3O6 — CID 55974724

IUPAC1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1
InChIInChI=1S/C27H31N3O6/c1-35-15-5-12-28-24(31)19-10-13-29(14-11-19)25(32)22-16-18(8-9-23(22)36-2)17-30-26(33)20-6-3-4-7-21(20)27(30)34/h3-4,6-9,16,19H,5,10-15,17H2,1-2H3,(H,28,31)
InChIKeyVCDCHXWJBDVHFX-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.50
Rot. Bonds9

About 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 55974724) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID55974724
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1
InChIInChI=1S/C27H31N3O6/c1-35-15-5-12-28-24(31)19-10-13-29(14-11-19)25(32)22-16-18(8-9-23(22)36-2)17-30-26(33)20-6-3-4-7-21(20)27(30)34/h3-4,6-9,16,19H,5,10-15,17H2,1-2H3,(H,28,31)
InChIKeyVCDCHXWJBDVHFX-UHFFFAOYSA-N
XLogP2.50
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-cyclopentylpiperazine-1-carbonyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 55584263
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(3-phenylmethoxypropyl)benzamide
CID 41365655
2-[4-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]piperazin-1-yl]-N-propylacetamide
CID 55372657
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 46616223
N-(3-methoxypropyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 17465957
2-[[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 27660661
N-(3-methoxypropyl)-1-(9-oxofluorene-2-carbonyl)piperidine-4-carboxamide
CID 55953433
1-(4-amino-5-chloro-2-methoxybenzoyl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 119745251
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzamide
CID 7945607
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916782
N-(3-anilinopropyl)-1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 56586390
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55672408

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 55974724) is 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1.
What is the InChIKey of 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is VCDCHXWJBDVHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-35-15-5-12-28-24(31)19-10-13-29(14-11-19)25(32)22-16-18(8-9-23(22)36-2)17-30-26(33)20-6-3-4-7-21(20)27(30)34/h3-4,6-9,16,19H,5,10-15,17H2,1-2H3,(H,28,31).
What are the key properties of 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 55974724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).