N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide

C21H23N3O3 — CID 122243075

IUPACN-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
SMILESCOc1ccc(C2CCN(C(=O)/C=C/c3ccc(NC(C)=O)nc3)C2)cc1
InChIInChI=1S/C21H23N3O3/c1-15(25)23-20-9-3-16(13-22-20)4-10-21(26)24-12-11-18(14-24)17-5-7-19(27-2)8-6-17/h3-10,13,18H,11-12,14H2,1-2H3,(H,22,23,25)/b10-4+
InChIKeyJRLIASHBUZHREN-ONNFQVAWSA-N
MW365.43 g/mol
LogP3.08
Rot. Bonds5

About N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide

N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (PubChem CID 122243075) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
PubChem CID122243075
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
SMILESCOc1ccc(C2CCN(C(=O)/C=C/c3ccc(NC(C)=O)nc3)C2)cc1
InChIInChI=1S/C21H23N3O3/c1-15(25)23-20-9-3-16(13-22-20)4-10-21(26)24-12-11-18(14-24)17-5-7-19(27-2)8-6-17/h3-10,13,18H,11-12,14H2,1-2H3,(H,22,23,25)/b10-4+
InChIKeyJRLIASHBUZHREN-ONNFQVAWSA-N
XLogP3.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (CID 122243075) is N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is COc1ccc(C2CCN(C(=O)/C=C/c3ccc(NC(C)=O)nc3)C2)cc1.
What is the InChIKey of N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
The InChIKey is JRLIASHBUZHREN-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15(25)23-20-9-3-16(13-22-20)4-10-21(26)24-12-11-18(14-24)17-5-7-19(27-2)8-6-17/h3-10,13,18H,11-12,14H2,1-2H3,(H,22,23,25)/b10-4+.
What are the key properties of N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?
N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide has a molecular weight of 365.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 122243075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).