1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one

C26H30N2O3 — CID 126802475

IUPAC1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cc2ccccc2nc1N1CCOCC1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C26H30N2O3/c29-23(25-13-18-11-19(14-25)16-26(30,15-18)17-25)6-5-21-12-20-3-1-2-4-22(20)27-24(21)28-7-9-31-10-8-28/h1-6,12,18-19,30H,7-11,13-17H2
InChIKeyNRKAZPPZLYODBJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.98
Rot. Bonds4

About 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one

1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one (PubChem CID 126802475) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one
PubChem CID126802475
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cc2ccccc2nc1N1CCOCC1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C26H30N2O3/c29-23(25-13-18-11-19(14-25)16-26(30,15-18)17-25)6-5-21-12-20-3-1-2-4-22(20)27-24(21)28-7-9-31-10-8-28/h1-6,12,18-19,30H,7-11,13-17H2
InChIKeyNRKAZPPZLYODBJ-UHFFFAOYSA-N
XLogP3.98
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
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 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one (CID 126802475) is 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one is O=C(C=Cc1cc2ccccc2nc1N1CCOCC1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is NRKAZPPZLYODBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c29-23(25-13-18-11-19(14-25)16-26(30,15-18)17-25)6-5-21-12-20-3-1-2-4-22(20)27-24(21)28-7-9-31-10-8-28/h1-6,12,18-19,30H,7-11,13-17H2.
What are the key properties of 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one?
1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 418.54 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 126802475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).