ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C29H33Cl2N3O4 — CID 42761123

IUPACethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(CC)CC3)c2)C(=O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H33Cl2N3O4/c1-4-32-11-13-33(14-12-32)28(36)22-8-6-7-20(15-22)18-34-19(3)27(29(37)38-5-2)23(17-26(34)35)21-9-10-24(30)25(31)16-21/h6-10,15-16,23H,4-5,11-14,17-18H2,1-3H3
InChIKeyUWRWPXMWZVKDJH-UHFFFAOYSA-N
MW558.51 g/mol
LogP5.12
Rot. Bonds7

About ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761123) has the molecular formula C29H33Cl2N3O4 and a molecular weight of 558.51 g/mol. Its IUPAC name is ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42761123
Molecular FormulaC29H33Cl2N3O4
Molecular Weight558.51 g/mol
Exact Mass557.18
IUPAC Nameethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(CC)CC3)c2)C(=O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H33Cl2N3O4/c1-4-32-11-13-33(14-12-32)28(36)22-8-6-7-20(15-22)18-34-19(3)27(29(37)38-5-2)23(17-26(34)35)21-9-10-24(30)25(31)16-21/h6-10,15-16,23H,4-5,11-14,17-18H2,1-3H3
InChIKeyUWRWPXMWZVKDJH-UHFFFAOYSA-N
XLogP5.12
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5040796
ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5025485
ethyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 92517496
ethyl 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4538971
ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4317880
ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3906382
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3399911
ethyl 6-methyl-1-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 42761190
ethyl 1-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761105
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 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5126089
ethyl 4-(3-chlorophenyl)-1-[[3-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4016830

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42761123) is ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(CC)CC3)c2)C(=O)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is UWRWPXMWZVKDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4/c1-4-32-11-13-33(14-12-32)28(36)22-8-6-7-20(15-22)18-34-19(3)27(29(37)38-5-2)23(17-26(34)35)21-9-10-24(30)25(31)16-21/h6-10,15-16,23H,4-5,11-14,17-18H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 558.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).