5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one

C28H28N2O4 — CID 12925490

IUPAC5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
SMILESC#CCOc1ccc(OCC(O)CNC(c2ccccc2)c2ccccc2)c2c1NC(=O)CC2
InChIInChI=1S/C28H28N2O4/c1-2-17-33-25-15-14-24(23-13-16-26(32)30-28(23)25)34-19-22(31)18-29-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1,3-12,14-15,22,27,29,31H,13,16-19H2,(H,30,32)
InChIKeyHKCSJBFKFCHKIM-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.70
Rot. Bonds10

About 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one

5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one (PubChem CID 12925490) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID12925490
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
SMILESC#CCOc1ccc(OCC(O)CNC(c2ccccc2)c2ccccc2)c2c1NC(=O)CC2
InChIInChI=1S/C28H28N2O4/c1-2-17-33-25-15-14-24(23-13-16-26(32)30-28(23)25)34-19-22(31)18-29-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1,3-12,14-15,22,27,29,31H,13,16-19H2,(H,30,32)
InChIKeyHKCSJBFKFCHKIM-UHFFFAOYSA-N
XLogP3.70
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-2-hydroxypropoxy)-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 20570350
5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-8-(2-oxobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20570364
5-hydroxy-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 12751740
ethane;5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 143124186
8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570338
8-(2-hydroxyethoxy)-5-[2-hydroxy-3-(prop-2-enylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570433
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570428
8-but-2-ynoxy-5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570374
5-[3-(cyclohexylamino)-2-hydroxypropoxy]-8-(2-oxopropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20570418
5-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propoxy]-8-(2-oxopropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 14750939
5-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-hydroxypropoxy]-8-pent-4-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570344
N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide
CID 21326315

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one (CID 12925490) is 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one is C#CCOc1ccc(OCC(O)CNC(c2ccccc2)c2ccccc2)c2c1NC(=O)CC2.
What is the InChIKey of 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is HKCSJBFKFCHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-2-17-33-25-15-14-24(23-13-16-26(32)30-28(23)25)34-19-22(31)18-29-27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h1,3-12,14-15,22,27,29,31H,13,16-19H2,(H,30,32).
What are the key properties of 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 456.54 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 12925490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).