N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide

C21H21N3O4 — CID 122243066

IUPACN-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C21H21N3O4/c1-14(25)23-20-6-2-15(11-22-20)3-7-21(26)24-9-8-17(12-24)16-4-5-18-19(10-16)28-13-27-18/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,23,25)/b7-3+
InChIKeyBSCWVPNVBCOQFK-XVNBXDOJSA-N
MW379.42 g/mol
LogP2.80
Rot. Bonds4

About N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide

N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (PubChem CID 122243066) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
PubChem CID122243066
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C21H21N3O4/c1-14(25)23-20-6-2-15(11-22-20)3-7-21(26)24-9-8-17(12-24)16-4-5-18-19(10-16)28-13-27-18/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,23,25)/b7-3+
InChIKeyBSCWVPNVBCOQFK-XVNBXDOJSA-N
XLogP2.80
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide 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

Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(2-pyridyl)-
CID 100984
N-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
US10155760, Example 2
CID 118420021
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-pyridinyl)acetamide
CID 762085
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
3-Benzo[1,3]dioxol-5-yl-N-(6-methyl-pyridin-2-yl)-acrylamide
CID 785883
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloropyridin-2-yl)prop-2-enamide
CID 842577
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-2-pyridinyl)acrylamide
CID 844451
3-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)acrylamide
CID 896750
3-Benzo[1,3]dioxol-5-yl-5-{1-[4-(pyridin-2-ylamino)-butyryl]-piperidin-4-yl}-pentanoic acid
CID 10027594
(E)-N-(5-(3-(3-(2-methoxyphenyl)pyrrolidin-1-yl)-3-oxoprop-1-en-1-yl)pyridin-2-yl)acetamide
CID 122243061

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (CID 122243066) is N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1.
What is the InChIKey of N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
The InChIKey is BSCWVPNVBCOQFK-XVNBXDOJSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(25)23-20-6-2-15(11-22-20)3-7-21(26)24-9-8-17(12-24)16-4-5-18-19(10-16)28-13-27-18/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,23,25)/b7-3+.
What are the key properties of N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide has a molecular weight of 379.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 122243066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).