N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide

C26H22N4O3 — CID 121273408

IUPACN-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide
SMILESC=CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4cc(CC)ccn4)cc3)c2c1
InChIInChI=1S/C26H22N4O3/c1-3-17-11-13-28-24(15-17)30-26(32)18-5-8-20(9-6-18)33-23-12-14-27-22-10-7-19(16-21(22)23)29-25(31)4-2/h4-16H,2-3H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyVYZQSAKXLMEDCB-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.36
Rot. Bonds7

About N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide

N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide (PubChem CID 121273408) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide
PubChem CID121273408
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC NameN-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide
SMILESC=CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4cc(CC)ccn4)cc3)c2c1
InChIInChI=1S/C26H22N4O3/c1-3-17-11-13-28-24(15-17)30-26(32)18-5-8-20(9-6-18)33-23-12-14-27-22-10-7-19(16-21(22)23)29-25(31)4-2/h4-16H,2-3H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyVYZQSAKXLMEDCB-UHFFFAOYSA-N
XLogP5.36
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide?
The IUPAC name of N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide (CID 121273408) is N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide.
What is the SMILES notation for N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide?
The canonical SMILES for N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide is C=CC(=O)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4cc(CC)ccn4)cc3)c2c1.
What is the InChIKey of N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide?
The InChIKey is VYZQSAKXLMEDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-3-17-11-13-28-24(15-17)30-26(32)18-5-8-20(9-6-18)33-23-12-14-27-22-10-7-19(16-21(22)23)29-25(31)4-2/h4-16H,2-3H2,1H3,(H,29,31)(H,28,30,32).
What are the key properties of N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide?
N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide has a molecular weight of 438.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-2-pyridinyl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide is sourced from PubChem (CID 121273408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).