7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide

C25H25ClN4O3 — CID 118601565

IUPAC7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide
SMILESC=C/C(=C\NC)C(=O)NCc1c(C(=O)N(C)C)n(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C25H25ClN4O3/c1-5-16(14-27-2)24(32)28-15-20-22(25(33)29(3)4)30(18-9-7-6-8-10-18)21-13-17(26)11-12-19(21)23(20)31/h5-14,27H,1,15H2,2-4H3,(H,28,32)/b16-14+
InChIKeyYKAZTBMYXOYLFS-JQIJEIRASA-N
MW464.95 g/mol
LogP3.25
Rot. Bonds7

About 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide

7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide (PubChem CID 118601565) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide
PubChem CID118601565
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide
SMILESC=C/C(=C\NC)C(=O)NCc1c(C(=O)N(C)C)n(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C25H25ClN4O3/c1-5-16(14-27-2)24(32)28-15-20-22(25(33)29(3)4)30(18-9-7-6-8-10-18)21-13-17(26)11-12-19(21)23(20)31/h5-14,27H,1,15H2,2-4H3,(H,28,32)/b16-14+
InChIKeyYKAZTBMYXOYLFS-JQIJEIRASA-N
XLogP3.25
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-[[(6-chloropyridine-3-carbonyl)amino]methyl]-N,N-dimethyl-4-oxo-1-phenylquinoline-2-carboxamide
CID 71811128
methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523
methyl 7-chloro-3-ethyl-4-oxo-1-phenylquinoline-2-carboxylate
CID 118601550
N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide
CID 118601600
methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509
methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 71209084
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 158937770
N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide
CID 71229739
[1-[5-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methylcarbamoyl]-2-pyridinyl]piperidin-3-yl] 2,2,2-trifluoroacetate
CID 123383874
methyl 7-chloro-3-[[[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208521
[7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] N,N-dimethylcarbamate
CID 118597224

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide?
The IUPAC name of 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide (CID 118601565) is 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide.
What is the SMILES notation for 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide?
The canonical SMILES for 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide is C=C/C(=C\NC)C(=O)NCc1c(C(=O)N(C)C)n(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide?
The InChIKey is YKAZTBMYXOYLFS-JQIJEIRASA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-5-16(14-27-2)24(32)28-15-20-22(25(33)29(3)4)30(18-9-7-6-8-10-18)21-13-17(26)11-12-19(21)23(20)31/h5-14,27H,1,15H2,2-4H3,(H,28,32)/b16-14+.
What are the key properties of 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide?
7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide has a molecular weight of 464.95 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide is sourced from PubChem (CID 118601565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).