ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate

C40H41N3O5 — CID 42764741

IUPACethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)CC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C40H41N3O5/c1-3-47-40(46)38-29(2)43(36(44)27-35(38)32-18-13-21-34(26-32)48-33-19-11-6-12-20-33)28-37(45)41-22-24-42(25-23-41)39(30-14-7-4-8-15-30)31-16-9-5-10-17-31/h4-21,26,35,39H,3,22-25,27-28H2,1-2H3
InChIKeyALNDVDSUXQACTM-UHFFFAOYSA-N
MW643.78 g/mol
LogP6.57
Rot. Bonds10

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

ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 42764741) has the molecular formula C40H41N3O5 and a molecular weight of 643.78 g/mol. Its IUPAC name is ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID42764741
Molecular FormulaC40H41N3O5
Molecular Weight643.78 g/mol
Exact Mass643.30
IUPAC Nameethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)CC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C40H41N3O5/c1-3-47-40(46)38-29(2)43(36(44)27-35(38)32-18-13-21-34(26-32)48-33-19-11-6-12-20-33)28-37(45)41-22-24-42(25-23-41)39(30-14-7-4-8-15-30)31-16-9-5-10-17-31/h4-21,26,35,39H,3,22-25,27-28H2,1-2H3
InChIKeyALNDVDSUXQACTM-UHFFFAOYSA-N
XLogP6.57
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42761434
ethyl 6-methyl-1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42761455
ethyl 6-methyl-4-(3-methylphenyl)-2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydropyridine-5-carboxylate
CID 3501939
ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4545455
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-piperidin-1-ylethyl)-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42761462
ethyl 1-[[5-(4-ethoxycarbonylpiperidine-1-carbonyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 3409575
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 6-methyl-4-(4-methylphenyl)-2-oxo-1-[2-oxo-2-(1-phenylethylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 4015823
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydropyridine-5-carboxylate
CID 7249189
ethyl 1-[2-(1,2-diphenylethylamino)-2-oxoethyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3916593
ethyl (4S)-1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7417222

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate (CID 42764741) is ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)CC1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is ALNDVDSUXQACTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O5/c1-3-47-40(46)38-29(2)43(36(44)27-35(38)32-18-13-21-34(26-32)48-33-19-11-6-12-20-33)28-37(45)41-22-24-42(25-23-41)39(30-14-7-4-8-15-30)31-16-9-5-10-17-31/h4-21,26,35,39H,3,22-25,27-28H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 643.78 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42764741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).