2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide

C31H31N3O4 — CID 15948517

IUPAC2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(C#Cc3ccc(N(C)C)cc3)CC(C)(C)c3ccccc3)cc12
InChIInChI=1S/C31H31N3O4/c1-21-27-19-24(13-16-26(27)28(35)38-33-21)32-29(36)31(37,20-30(2,3)23-9-7-6-8-10-23)18-17-22-11-14-25(15-12-22)34(4)5/h6-16,19,37H,20H2,1-5H3,(H,32,36)
InChIKeyLHZKSVRZOPYNLK-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.65
Rot. Bonds6

About 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide

2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide (PubChem CID 15948517) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide
PubChem CID15948517
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(C#Cc3ccc(N(C)C)cc3)CC(C)(C)c3ccccc3)cc12
InChIInChI=1S/C31H31N3O4/c1-21-27-19-24(13-16-26(27)28(35)38-33-21)32-29(36)31(37,20-30(2,3)23-9-7-6-8-10-23)18-17-22-11-14-25(15-12-22)34(4)5/h6-16,19,37H,20H2,1-5H3,(H,32,36)
InChIKeyLHZKSVRZOPYNLK-UHFFFAOYSA-N
XLogP4.65
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide (CID 15948517) is 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(C#Cc3ccc(N(C)C)cc3)CC(C)(C)c3ccccc3)cc12.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide?
The InChIKey is LHZKSVRZOPYNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-21-27-19-24(13-16-26(27)28(35)38-33-21)32-29(36)31(37,20-30(2,3)23-9-7-6-8-10-23)18-17-22-11-14-25(15-12-22)34(4)5/h6-16,19,37H,20H2,1-5H3,(H,32,36).
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide?
2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide has a molecular weight of 509.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide is sourced from PubChem (CID 15948517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).