but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one

C20H19N3O5 — CID 67900325

IUPACbut-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1ccnc2ccccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H15N3O.C4H4O4/c1-11-14(19-10-18-11)6-7-16(20)13-8-9-17-15-5-3-2-4-12(13)15;5-3(6)1-2-4(7)8/h2-5,8-10H,6-7H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyTVTPUPAEISWGQI-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.79
Rot. Bonds6

About but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one

but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one (PubChem CID 67900325) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one
PubChem CID67900325
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Namebut-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one
SMILESCc1[nH]cnc1CCC(=O)c1ccnc2ccccc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H15N3O.C4H4O4/c1-11-14(19-10-18-11)6-7-16(20)13-8-9-17-15-5-3-2-4-12(13)15;5-3(6)1-2-4(7)8/h2-5,8-10H,6-7H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyTVTPUPAEISWGQI-UHFFFAOYSA-N
XLogP2.79
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one 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

but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 70055679
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
CID 70055807
(Z)-but-2-enedioic acid;1-(2-hydroxynaphthalen-1-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 67900366
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-propan-2-ylindol-3-yl)propan-1-one
CID 70056235
but-2-enedioic acid;methyl 3-[3-(5-methyl-1H-imidazol-4-yl)propanoyl]indole-1-carboxylate
CID 70040527
3-(5-methyl-1H-imidazol-4-yl)-1-phenylpropan-1-one
CID 14987249
but-2-enedioic acid;1-(3,5-dimethylphenyl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 67900363
1-(1-benzofuran-2-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one;but-2-enedioic acid
CID 67900227
(Z)-but-2-enedioic acid;1-(1,5-dimethylindol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 70042617
1-quinolin-4-yldecan-1-one
CID 105086389
2-bromo-1-quinolin-4-ylethanone;hydrobromide
CID 86652931
3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride
CID 87226527

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one?
The IUPAC name of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one (CID 67900325) is but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one.
What is the SMILES notation for but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one?
The canonical SMILES for but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one is Cc1[nH]cnc1CCC(=O)c1ccnc2ccccc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one?
The InChIKey is TVTPUPAEISWGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O.C4H4O4/c1-11-14(19-10-18-11)6-7-16(20)13-8-9-17-15-5-3-2-4-12(13)15;5-3(6)1-2-4(7)8/h2-5,8-10H,6-7H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one?
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one has a molecular weight of 381.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-quinolin-4-ylpropan-1-one is sourced from PubChem (CID 67900325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).