(E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one

C25H22N2O3 — CID 134811826

IUPAC(E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1cccc(C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)c1
InChIInChI=1S/C25H22N2O3/c1-2-14-30-22-8-5-7-20(18-22)24(28)11-10-21-17-19-6-3-4-9-23(19)26-25(21)27-12-15-29-16-13-27/h1,3-11,17-18H,12-16H2/b11-10+
InChIKeyCHYQCVPPCPTSFX-ZHACJKMWSA-N
MW398.46 g/mol
LogP3.98
Rot. Bonds6

About (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one

(E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one (PubChem CID 134811826) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one
PubChem CID134811826
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1cccc(C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)c1
InChIInChI=1S/C25H22N2O3/c1-2-14-30-22-8-5-7-20(18-22)24(28)11-10-21-17-19-6-3-4-9-23(19)26-25(21)27-12-15-29-16-13-27/h1,3-11,17-18H,12-16H2/b11-10+
InChIKeyCHYQCVPPCPTSFX-ZHACJKMWSA-N
XLogP3.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one
CID 167531312
2-morpholin-4-yl-2-oxo-N-[4-[(E)-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-enoyl]phenyl]acetamide
CID 11684723
(E)-3-(2-chloroquinolin-3-yl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 40564659
(E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one
CID 156580186
1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one
CID 126802475
(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide
CID 42996969
(E)-3-(6-methyl-2-morpholin-4-ylquinolin-3-yl)prop-2-enamide
CID 170877903
(4E)-4-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5292750
2-[3-(morpholine-4-carbonyl)azetidin-1-yl]quinoline-3-carbonitrile
CID 163353105
(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid
CID 92945399
3-prop-2-ynoxyquinoline
CID 102847055
(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1396739

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one (CID 134811826) is (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one is C#CCOc1cccc(C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)c1.
What is the InChIKey of (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one?
The InChIKey is CHYQCVPPCPTSFX-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-14-30-22-8-5-7-20(18-22)24(28)11-10-21-17-19-6-3-4-9-23(19)26-25(21)27-12-15-29-16-13-27/h1,3-11,17-18H,12-16H2/b11-10+.
What are the key properties of (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one?
(E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one has a molecular weight of 398.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134811826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).