1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide

C22H23N3O4 — CID 55812973

IUPAC1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C22H23N3O4/c1-15-4-2-6-20(23-15)24-22(27)17-5-3-11-25(13-17)21(26)10-8-16-7-9-18-19(12-16)29-14-28-18/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,23,24,27)/b10-8+
InChIKeyPJSGTTRJJKPUJY-CSKARUKUSA-N
MW393.44 g/mol
LogP3.01
Rot. Bonds4

About 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide

1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 55812973) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
PubChem CID55812973
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C22H23N3O4/c1-15-4-2-6-20(23-15)24-22(27)17-5-3-11-25(13-17)21(26)10-8-16-7-9-18-19(12-16)29-14-28-18/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,23,24,27)/b10-8+
InChIKeyPJSGTTRJJKPUJY-CSKARUKUSA-N
XLogP3.01
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 55813978
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054415
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122257809
N-(6-methyl-2-pyridinyl)-1-(piperidine-4-carbonyl)piperidine-3-carboxamide
CID 119855048
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122260291
(3R)-1-(3-methyl-1,2-oxazole-5-carbonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 94638745
(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
CID 94638795

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide (CID 55812973) is 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide is Cc1cccc(NC(=O)C2CCCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?
The InChIKey is PJSGTTRJJKPUJY-CSKARUKUSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-4-2-6-20(23-15)24-22(27)17-5-3-11-25(13-17)21(26)10-8-16-7-9-18-19(12-16)29-14-28-18/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,23,24,27)/b10-8+.
What are the key properties of 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide?
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 55812973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).