N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide

C29H36N4O4 — CID 66960246

About N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide

N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 66960246) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide
• PubChem CID: 66960246
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide
• SMILES: COc1cc(C=CC(=O)N(CCN2CCOCC2)[C@@H](CO)Cc2ccccc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H36N4O4/c1-23-20-32(22-30-23)27-10-8-25(19-28(27)36-2)9-11-29(35)33(13-12-31-14-16-37-17-15-31)26(21-34)18-24-6-4-3-5-7-24/h3-11,19-20,22,26,34H,12-18,21H2,1-2H3/t26-/m1/s1
• InChIKey: DCJCAFBLONCSKC-AREMUKBSSA-N
• XLogP: 2.97
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?

The IUPAC name of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 66960246) is N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide.

What is the SMILES notation for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?

The canonical SMILES for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide is COc1cc(C=CC(=O)N(CCN2CCOCC2)[C@@H](CO)Cc2ccccc2)ccc1-n1cnc(C)c1.

What is the InChIKey of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?

The InChIKey is DCJCAFBLONCSKC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-23-20-32(22-30-23)27-10-8-25(19-28(27)36-2)9-11-29(35)33(13-12-31-14-16-37-17-15-31)26(21-34)18-24-6-4-3-5-7-24/h3-11,19-20,22,26,34H,12-18,21H2,1-2H3/t26-/m1/s1.

What are the key properties of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide?

N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 504.63 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 66960246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).