N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide

C24H26N4O6 — CID 26456696

IUPACN-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C24H26N4O6/c29-23(25-18-4-6-21-22(14-18)34-15-33-21)16-7-11-27(12-8-16)24(30)17-3-5-19(20(13-17)28(31)32)26-9-1-2-10-26/h3-6,13-14,16H,1-2,7-12,15H2,(H,25,29)
InChIKeyKMEGTKXDLSBYCF-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.41
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide (PubChem CID 26456696) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
PubChem CID26456696
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C24H26N4O6/c29-23(25-18-4-6-21-22(14-18)34-15-33-21)16-7-11-27(12-8-16)24(30)17-3-5-19(20(13-17)28(31)32)26-9-1-2-10-26/h3-6,13-14,16H,1-2,7-12,15H2,(H,25,29)
InChIKeyKMEGTKXDLSBYCF-UHFFFAOYSA-N
XLogP3.41
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[1-(2-nitrophenyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 41283279
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 16606399
4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119179810
N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide
CID 55731130
N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide
CID 31715013
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidin-4-yl]methanone
CID 25482351
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 51301743
1-(1,3-benzodioxole-5-carbonyl)-N-(4-methyl-2-oxochromen-7-yl)piperidine-4-carboxamide
CID 46926488
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide (CID 26456696) is N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
The InChIKey is KMEGTKXDLSBYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c29-23(25-18-4-6-21-22(14-18)34-15-33-21)16-7-11-27(12-8-16)24(30)17-3-5-19(20(13-17)28(31)32)26-9-1-2-10-26/h3-6,13-14,16H,1-2,7-12,15H2,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 26456696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).