4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C29H29N5O4 — CID 121273721

IUPAC4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCOCCN(C)C/C=C/C(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C29H29N5O4/c1-34(18-19-37-2)17-5-7-28(35)32-22-10-13-25-24(20-22)26(14-16-30-25)38-23-11-8-21(9-12-23)29(36)33-27-6-3-4-15-31-27/h3-16,20H,17-19H2,1-2H3,(H,32,35)(H,31,33,36)/b7-5+
InChIKeyOGKKVJCWIKNMGU-FNORWQNLSA-N
MW511.58 g/mol
LogP4.75
Rot. Bonds11

About 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121273721) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID121273721
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESCOCCN(C)C/C=C/C(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C29H29N5O4/c1-34(18-19-37-2)17-5-7-28(35)32-22-10-13-25-24(20-22)26(14-16-30-25)38-23-11-8-21(9-12-23)29(36)33-27-6-3-4-15-31-27/h3-16,20H,17-19H2,1-2H3,(H,32,35)(H,31,33,36)/b7-5+
InChIKeyOGKKVJCWIKNMGU-FNORWQNLSA-N
XLogP4.75
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121273721) is 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is COCCN(C)C/C=C/C(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1.
What is the InChIKey of 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is OGKKVJCWIKNMGU-FNORWQNLSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-34(18-19-37-2)17-5-7-28(35)32-22-10-13-25-24(20-22)26(14-16-30-25)38-23-11-8-21(9-12-23)29(36)33-27-6-3-4-15-31-27/h3-16,20H,17-19H2,1-2H3,(H,32,35)(H,31,33,36)/b7-5+.
What are the key properties of 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 511.58 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoyl]amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).