4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C29H25N5O4 — CID 121280705

IUPAC4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESO=C(C#CCN1CCOCC1)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C29H25N5O4/c35-28(5-3-15-34-16-18-37-19-17-34)32-22-8-11-25-24(20-22)26(12-14-30-25)38-23-9-6-21(7-10-23)29(36)33-27-4-1-2-13-31-27/h1-2,4,6-14,20H,15-19H2,(H,32,35)(H,31,33,36)
InChIKeyMXXWRLXWERZYNI-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.95
Rot. Bonds6

About 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121280705) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID121280705
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESO=C(C#CCN1CCOCC1)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C29H25N5O4/c35-28(5-3-15-34-16-18-37-19-17-34)32-22-8-11-25-24(20-22)26(12-14-30-25)38-23-9-6-21(7-10-23)29(36)33-27-4-1-2-13-31-27/h1-2,4,6-14,20H,15-19H2,(H,32,35)(H,31,33,36)
InChIKeyMXXWRLXWERZYNI-UHFFFAOYSA-N
XLogP3.95
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121280705) is 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is O=C(C#CCN1CCOCC1)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1.
What is the InChIKey of 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is MXXWRLXWERZYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c35-28(5-3-15-34-16-18-37-19-17-34)32-22-8-11-25-24(20-22)26(12-14-30-25)38-23-9-6-21(7-10-23)29(36)33-27-4-1-2-13-31-27/h1-2,4,6-14,20H,15-19H2,(H,32,35)(H,31,33,36).
What are the key properties of 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 507.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121280705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).