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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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).