(2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one

C39H39NO3 — CID 54707617

IUPAC(2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one
SMILESCC#C[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C39H39NO3/c1-3-24-39(25-23-30-15-8-5-9-16-30)27-36(41)37(38(42)43-39)35(4-2)33-21-14-22-34(26-33)40(28-31-17-10-6-11-18-31)29-32-19-12-7-13-20-32/h5-22,26,35,41H,4,23,25,27-29H2,1-2H3/t35-,39-/m1/s1
InChIKeyAFDVQNNCQVMKOI-JGBHCADMSA-N
MW569.75 g/mol
LogP8.54
Rot. Bonds11

About (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one

(2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one (PubChem CID 54707617) has the molecular formula C39H39NO3 and a molecular weight of 569.75 g/mol. Its IUPAC name is (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one.

Molecular Properties

Compound Name(2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one
PubChem CID54707617
Molecular FormulaC39H39NO3
Molecular Weight569.75 g/mol
Exact Mass569.29
IUPAC Name(2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one
SMILESCC#C[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C39H39NO3/c1-3-24-39(25-23-30-15-8-5-9-16-30)27-36(41)37(38(42)43-39)35(4-2)33-21-14-22-34(26-33)40(28-31-17-10-6-11-18-31)29-32-19-12-7-13-20-32/h5-22,26,35,41H,4,23,25,27-29H2,1-2H3/t35-,39-/m1/s1
InChIKeyAFDVQNNCQVMKOI-JGBHCADMSA-N
XLogP8.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
CID 59928452
N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide
CID 59928682
(2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
CID 59928468
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 71023147
4-hydroxy-2,2-bis(2-methylpropyl)-5-(1-phenylpropyl)-3H-pyran-6-one
CID 54690998
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide
CID 70080814
5-(1,3-diphenylpropyl)-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one
CID 54720589
4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
CID 142653653
(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
CID 10761896
2-[4-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-1,3-thiazole-4-sulfonamide
CID 67674694
4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
CID 54711589
5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
CID 58746420

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one?
The IUPAC name of (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one (CID 54707617) is (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one.
What is the SMILES notation for (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one?
The canonical SMILES for (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one is CC#C[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(=O)O1.
What is the InChIKey of (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one?
The InChIKey is AFDVQNNCQVMKOI-JGBHCADMSA-N. The full InChI is InChI=1S/C39H39NO3/c1-3-24-39(25-23-30-15-8-5-9-16-30)27-36(41)37(38(42)43-39)35(4-2)33-21-14-22-34(26-33)40(28-31-17-10-6-11-18-31)29-32-19-12-7-13-20-32/h5-22,26,35,41H,4,23,25,27-29H2,1-2H3/t35-,39-/m1/s1.
What are the key properties of (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one?
(2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one has a molecular weight of 569.75 g/mol, XLogP of 8.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one is sourced from PubChem (CID 54707617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).