N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide

C30H33N5O4 — CID 145059666

IUPACN-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide
SMILESCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)NC(/C=C\CC)=N/C)cc3)ccnc2cc1OCCN(C)C
InChIInChI=1S/C30H33N5O4/c1-6-8-10-28(31-3)34-30(37)21-11-13-22(14-12-21)39-26-15-16-32-24-20-27(38-18-17-35(4)5)25(19-23(24)26)33-29(36)9-7-2/h8,10-16,19-20H,6,17-18H2,1-5H3,(H,33,36)(H,31,34,37)/b10-8-
InChIKeyJJWBFALUKQXMDE-NTMALXAHSA-N
MW527.63 g/mol
LogP4.65
Rot. Bonds10

About N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide

N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide (PubChem CID 145059666) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide
PubChem CID145059666
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC NameN-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide
SMILESCC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)NC(/C=C\CC)=N/C)cc3)ccnc2cc1OCCN(C)C
InChIInChI=1S/C30H33N5O4/c1-6-8-10-28(31-3)34-30(37)21-11-13-22(14-12-21)39-26-15-16-32-24-20-27(38-18-17-35(4)5)25(19-23(24)26)33-29(36)9-7-2/h8,10-16,19-20H,6,17-18H2,1-5H3,(H,33,36)(H,31,34,37)/b10-8-
InChIKeyJJWBFALUKQXMDE-NTMALXAHSA-N
XLogP4.65
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-(but-2-ynoylamino)-7-(1-methylpyrrolidin-3-yl)oxyquinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 145059730
4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
CID 121273577
N-[6-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxynaphthalen-2-yl]benzamide;ethane;molecular hydrogen
CID 143083731
N-[7-[2-(dimethylamino)ethoxy]-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-ynamide
CID 162431604
N-(4-ethyl-2-pyridinyl)-4-[7-methoxy-6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide
CID 121273694
4-(6-aminoquinolin-4-yl)oxy-N-(4-ethyl-2-pyridinyl)benzamide
CID 121273481
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-phenylurea
CID 22936365
4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide
CID 145059750
1-(2,5-dimethoxyphenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 22132728
4-[7-[(2S)-2,3-dihydroxypropoxy]-6-(prop-2-enoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121280748
4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273721
methyl 4-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]benzoate
CID 22132633

Frequently Asked Questions

What is the IUPAC name of N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide?
The IUPAC name of N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide (CID 145059666) is N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide.
What is the SMILES notation for N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide?
The canonical SMILES for N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide is CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)NC(/C=C\CC)=N/C)cc3)ccnc2cc1OCCN(C)C.
What is the InChIKey of N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide?
The InChIKey is JJWBFALUKQXMDE-NTMALXAHSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-6-8-10-28(31-3)34-30(37)21-11-13-22(14-12-21)39-26-15-16-32-24-20-27(38-18-17-35(4)5)25(19-23(24)26)33-29(36)9-7-2/h8,10-16,19-20H,6,17-18H2,1-5H3,(H,33,36)(H,31,34,37)/b10-8-.
What are the key properties of N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide?
N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide has a molecular weight of 527.63 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-4-[6-(but-2-ynoylamino)-7-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxybenzamide is sourced from PubChem (CID 145059666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).