N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide

C23H20ClN3O4 — CID 55731130

IUPACN-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc3nc(Cl)ccc3c2)CC1
InChIInChI=1S/C23H20ClN3O4/c24-21-6-2-15-11-16(1-4-18(15)26-21)23(29)27-9-7-14(8-10-27)22(28)25-17-3-5-19-20(12-17)31-13-30-19/h1-6,11-12,14H,7-10,13H2,(H,25,28)
InChIKeyXIMUVGXTJYSMOX-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.11
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide (PubChem CID 55731130) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide
PubChem CID55731130
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc3nc(Cl)ccc3c2)CC1
InChIInChI=1S/C23H20ClN3O4/c24-21-6-2-15-11-16(1-4-18(15)26-21)23(29)27-9-7-14(8-10-27)22(28)25-17-3-5-19-20(12-17)31-13-30-19/h1-6,11-12,14H,7-10,13H2,(H,25,28)
InChIKeyXIMUVGXTJYSMOX-UHFFFAOYSA-N
XLogP4.11
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119179810
N-(1,3-benzodioxol-5-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidine-4-carboxamide
CID 50767369
N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 26456696
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 42693314
N-(1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410894
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-(1,3-benzodioxol-5-yl)-1-(cubane-1-carbonyl)piperidine-4-carboxamide
CID 166433775
1-(1,3-benzodioxole-5-carbonyl)-N-(4-methyl-2-oxochromen-7-yl)piperidine-4-carboxamide
CID 46926488
N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330684
N-(1,3-benzodioxol-5-yl)-1-[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]piperidine-4-carboxamide
CID 31715054
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
N-(1,3-benzodioxol-5-yl)-1-[2-(2,6-dichlorophenoxy)acetyl]piperidine-4-carboxamide
CID 17474650

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide (CID 55731130) is N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc3nc(Cl)ccc3c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide?
The InChIKey is XIMUVGXTJYSMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c24-21-6-2-15-11-16(1-4-18(15)26-21)23(29)27-9-7-14(8-10-27)22(28)25-17-3-5-19-20(12-17)31-13-30-19/h1-6,11-12,14H,7-10,13H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide has a molecular weight of 437.88 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55731130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).