(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one

C25H23N3O3 — CID 11718577

IUPAC(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)c2ccc(C(=O)/C=C/c3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C25H23N3O3/c1-18(29)27-14-16-28(17-15-27)25(31)21-8-6-20(7-9-21)24(30)13-12-22-11-10-19-4-2-3-5-23(19)26-22/h2-13H,14-17H2,1H3/b13-12+
InChIKeyNVWQSVKLIMPRTL-OUKQBFOZSA-N
MW413.48 g/mol
LogP3.44
Rot. Bonds4

About (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one

(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one (PubChem CID 11718577) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
PubChem CID11718577
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)c2ccc(C(=O)/C=C/c3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C25H23N3O3/c1-18(29)27-14-16-28(17-15-27)25(31)21-8-6-20(7-9-21)24(30)13-12-22-11-10-19-4-2-3-5-23(19)26-22/h2-13H,14-17H2,1H3/b13-12+
InChIKeyNVWQSVKLIMPRTL-OUKQBFOZSA-N
XLogP3.44
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(pyrrolidine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11595580
1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
CID 67013380
1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one
CID 74395294
(E)-1-naphthalen-2-yl-3-quinolin-2-ylprop-2-en-1-one
CID 66760009
1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide
CID 11538566
(E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 11531426
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
CID 2440581
(E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 11662362
1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 67013230
N,N-dimethyl-1-[4-(3-quinoxalin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxamide
CID 67014900
3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-1-quinolin-2-ylprop-2-en-1-one
CID 67013153
2-(3-methylbuta-1,3-dienyl)quinoline
CID 1274018

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one (CID 11718577) is (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one is CC(=O)N1CCN(C(=O)c2ccc(C(=O)/C=C/c3ccc4ccccc4n3)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one?
The InChIKey is NVWQSVKLIMPRTL-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-18(29)27-14-16-28(17-15-27)25(31)21-8-6-20(7-9-21)24(30)13-12-22-11-10-19-4-2-3-5-23(19)26-22/h2-13H,14-17H2,1H3/b13-12+.
What are the key properties of (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one?
(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one has a molecular weight of 413.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one is sourced from PubChem (CID 11718577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).