4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide

C28H27N5O4 — CID 145059750

IUPAC4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(Oc3ccnc4ccc(NC(=O)/C=C/CN(C)C)cc34)cc2)c1
InChIInChI=1S/C28H27N5O4/c1-33(2)16-4-5-27(34)31-20-8-11-24-23(17-20)25(13-15-29-24)37-21-9-6-19(7-10-21)28(35)32-26-18-22(36-3)12-14-30-26/h4-15,17-18H,16H2,1-3H3,(H,31,34)(H,30,32,35)/b5-4+
InChIKeyWFPLQNRSOTVRHX-SNAWJCMRSA-N
MW497.56 g/mol
LogP4.74
Rot. Bonds9

About 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide

4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 145059750) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide
PubChem CID145059750
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(Oc3ccnc4ccc(NC(=O)/C=C/CN(C)C)cc34)cc2)c1
InChIInChI=1S/C28H27N5O4/c1-33(2)16-4-5-27(34)31-20-8-11-24-23(17-20)25(13-15-29-24)37-21-9-6-19(7-10-21)28(35)32-26-18-22(36-3)12-14-30-26/h4-15,17-18H,16H2,1-3H3,(H,31,34)(H,30,32,35)/b5-4+
InChIKeyWFPLQNRSOTVRHX-SNAWJCMRSA-N
XLogP4.74
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide with MolForge

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Related Compounds

4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273721
4-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273448
4-(6-aminoquinolin-4-yl)oxy-N-(4-ethyl-2-pyridinyl)benzamide
CID 121273481
methyl 4-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]benzoate
CID 22132633
N-(4-ethyl-2-pyridinyl)-4-[7-methoxy-6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide
CID 121273694
4-hydroxy-N-(4-methoxy-2-pyridinyl)benzamide
CID 121273557
4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
CID 126624749
N-[6-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxynaphthalen-2-yl]benzamide;ethane;molecular hydrogen
CID 143083731
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pyridine-3-carboxamide
CID 22132777
4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
CID 121273677
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methoxyphenyl)-1-methylurea
CID 22132699
4-[6-(but-2-ynoylamino)quinolin-4-yl]oxy-N-(4-methylpyrimidin-2-yl)benzamide
CID 121273577

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide (CID 145059750) is 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide is COc1ccnc(NC(=O)c2ccc(Oc3ccnc4ccc(NC(=O)/C=C/CN(C)C)cc34)cc2)c1.
What is the InChIKey of 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide?
The InChIKey is WFPLQNRSOTVRHX-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-33(2)16-4-5-27(34)31-20-8-11-24-23(17-20)25(13-15-29-24)37-21-9-6-19(7-10-21)28(35)32-26-18-22(36-3)12-14-30-26/h4-15,17-18H,16H2,1-3H3,(H,31,34)(H,30,32,35)/b5-4+.
What are the key properties of 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide?
4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 497.56 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]quinolin-4-yl]oxy-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 145059750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).