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

IUPACN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)N(CCN2CCOCC2)[C@@H](CO)Cc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=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
InChIKeyDCJCAFBLONCSKC-AREMUKBSSA-N
MW504.63 g/mol
LogP2.97
Rot. Bonds11

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 NameN-[(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 CID66960246
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC NameN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)N(CCN2CCOCC2)[C@@H](CO)Cc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=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
InChIKeyDCJCAFBLONCSKC-AREMUKBSSA-N
XLogP2.97
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).