7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one

C27H26N2O3 — CID 139038393

IUPAC7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one
SMILESCN(C)c1ccc2c(O)c([C@H]3C[C@@H](c4ccccc4)N(C)c4ccccc43)c(=O)oc2c1
InChIInChI=1S/C27H26N2O3/c1-28(2)18-13-14-20-24(15-18)32-27(31)25(26(20)30)21-16-23(17-9-5-4-6-10-17)29(3)22-12-8-7-11-19(21)22/h4-15,21,23,30H,16H2,1-3H3/t21-,23-/m0/s1
InChIKeyKCTUWPBZYDNODX-GMAHTHKFSA-N
MW426.52 g/mol
LogP5.28
Rot. Bonds3

About 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one

7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one (PubChem CID 139038393) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one.

Molecular Properties

Compound Name7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one
PubChem CID139038393
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one
SMILESCN(C)c1ccc2c(O)c([C@H]3C[C@@H](c4ccccc4)N(C)c4ccccc43)c(=O)oc2c1
InChIInChI=1S/C27H26N2O3/c1-28(2)18-13-14-20-24(15-18)32-27(31)25(26(20)30)21-16-23(17-9-5-4-6-10-17)29(3)22-12-8-7-11-19(21)22/h4-15,21,23,30H,16H2,1-3H3/t21-,23-/m0/s1
InChIKeyKCTUWPBZYDNODX-GMAHTHKFSA-N
XLogP5.28
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one?
The IUPAC name of 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one (CID 139038393) is 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one.
What is the SMILES notation for 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one?
The canonical SMILES for 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one is CN(C)c1ccc2c(O)c([C@H]3C[C@@H](c4ccccc4)N(C)c4ccccc43)c(=O)oc2c1.
What is the InChIKey of 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one?
The InChIKey is KCTUWPBZYDNODX-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-28(2)18-13-14-20-24(15-18)32-27(31)25(26(20)30)21-16-23(17-9-5-4-6-10-17)29(3)22-12-8-7-11-19(21)22/h4-15,21,23,30H,16H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one?
7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one has a molecular weight of 426.52 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one is sourced from PubChem (CID 139038393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).