4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C25H24ClN5O6 — CID 134334011

IUPAC4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4c(ONCCN(C)C)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C25H24ClN5O6/c1-31(2)9-8-29-37-24-21(22(32)23(24)33)30-17-5-4-13(10-16(17)26)36-19-6-7-28-18-12-20(35-3)15(25(27)34)11-14(18)19/h4-7,10-12,29-30H,8-9H2,1-3H3,(H2,27,34)
InChIKeyOUBKGDYSASPRGA-UHFFFAOYSA-N
MW525.95 g/mol
LogP2.57
Rot. Bonds11

About 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134334011) has the molecular formula C25H24ClN5O6 and a molecular weight of 525.95 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134334011
Molecular FormulaC25H24ClN5O6
Molecular Weight525.95 g/mol
Exact Mass525.14
IUPAC Name4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4c(ONCCN(C)C)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
InChIInChI=1S/C25H24ClN5O6/c1-31(2)9-8-29-37-24-21(22(32)23(24)33)30-17-5-4-13(10-16(17)26)36-19-6-7-28-18-12-20(35-3)15(25(27)34)11-14(18)19/h4-7,10-12,29-30H,8-9H2,1-3H3,(H2,27,34)
InChIKeyOUBKGDYSASPRGA-UHFFFAOYSA-N
XLogP2.57
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.95
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide 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

4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-[4-[3-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-2-oxopropyl]-3-chlorophenoxy]-7-methylquinoline-6-carboxamide
CID 157234662
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 138569506
[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 134334011) is 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4c(ONCCN(C)C)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.
What is the InChIKey of 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is OUBKGDYSASPRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O6/c1-31(2)9-8-29-37-24-21(22(32)23(24)33)30-17-5-4-13(10-16(17)26)36-19-6-7-28-18-12-20(35-3)15(25(27)34)11-14(18)19/h4-7,10-12,29-30H,8-9H2,1-3H3,(H2,27,34).
What are the key properties of 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 525.95 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]oxy-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134334011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).