ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate

C30H28N2O5 — CID 102316122

IUPACethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2)C(=O)C(C(=O)/C=C/c2ccccc2)C1c1ccc(OC)cc1
InChIInChI=1S/C30H28N2O5/c1-3-37-30(35)27-25(21-15-17-23(36-2)18-16-21)26(24(33)19-14-20-10-6-4-7-11-20)29(34)32(28(27)31)22-12-8-5-9-13-22/h4-19,25-26H,3,31H2,1-2H3/b19-14+
InChIKeyYKROXMTWHWVKSE-XMHGGMMESA-N
MW496.56 g/mol
LogP4.46
Rot. Bonds8

About ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate

ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 102316122) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID102316122
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Nameethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2)C(=O)C(C(=O)/C=C/c2ccccc2)C1c1ccc(OC)cc1
InChIInChI=1S/C30H28N2O5/c1-3-37-30(35)27-25(21-15-17-23(36-2)18-16-21)26(24(33)19-14-20-10-6-4-7-11-20)29(34)32(28(27)31)22-12-8-5-9-13-22/h4-19,25-26H,3,31H2,1-2H3/b19-14+
InChIKeyYKROXMTWHWVKSE-XMHGGMMESA-N
XLogP4.46
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate (CID 102316122) is ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(N)N(c2ccccc2)C(=O)C(C(=O)/C=C/c2ccccc2)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is YKROXMTWHWVKSE-XMHGGMMESA-N. The full InChI is InChI=1S/C30H28N2O5/c1-3-37-30(35)27-25(21-15-17-23(36-2)18-16-21)26(24(33)19-14-20-10-6-4-7-11-20)29(34)32(28(27)31)22-12-8-5-9-13-22/h4-19,25-26H,3,31H2,1-2H3/b19-14+.
What are the key properties of ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 102316122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).