ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate

C28H33N3O5 — CID 4545455

IUPACethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)N2CCN(c3ccccc3OC)CC2)C(=O)CC1c1ccccc1
InChIInChI=1S/C28H33N3O5/c1-4-36-28(34)27-20(2)31(25(32)18-22(27)21-10-6-5-7-11-21)19-26(33)30-16-14-29(15-17-30)23-12-8-9-13-24(23)35-3/h5-13,22H,4,14-19H2,1-3H3
InChIKeyXNMGPOLOXBLOOW-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.20
Rot. Bonds7

About ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate

ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 4545455) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
PubChem CID4545455
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Nameethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)N2CCN(c3ccccc3OC)CC2)C(=O)CC1c1ccccc1
InChIInChI=1S/C28H33N3O5/c1-4-36-28(34)27-20(2)31(25(32)18-22(27)21-10-6-5-7-11-21)19-26(33)30-16-14-29(15-17-30)23-12-8-9-13-24(23)35-3/h5-13,22H,4,14-19H2,1-3H3
InChIKeyXNMGPOLOXBLOOW-UHFFFAOYSA-N
XLogP3.20
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 3271380
ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761253
ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4040943
ethyl 4-(3-chlorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3365051
ethyl 6-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42761434
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydropyridine-5-carboxylate
CID 7249189
ethyl 6-methyl-2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42761462
ethyl 4-(4-fluorophenyl)-6-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761312
ethyl 4-[2-[4-(3,4-dichlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]acetyl]piperazine-1-carboxylate
CID 4535055
ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 3981820
ethyl 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4538971
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate (CID 4545455) is ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)N2CCN(c3ccccc3OC)CC2)C(=O)CC1c1ccccc1.
What is the InChIKey of ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XNMGPOLOXBLOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-4-36-28(34)27-20(2)31(25(32)18-22(27)21-10-6-5-7-11-21)19-26(33)30-16-14-29(15-17-30)23-12-8-9-13-24(23)35-3/h5-13,22H,4,14-19H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4545455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).