ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate

C34H32Cl2N4O5 — CID 46002248

IUPACethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(Nc3c(Oc4ccc5c(c4)CCC5)cnn(-c4ccc(Cl)c(Cl)c4)c3=O)cc2)C1
InChIInChI=1S/C34H32Cl2N4O5/c1-2-44-34(43)24-7-4-16-39(20-24)32(41)22-8-11-25(12-9-22)38-31-30(45-27-14-10-21-5-3-6-23(21)17-27)19-37-40(33(31)42)26-13-15-28(35)29(36)18-26/h8-15,17-19,24,38H,2-7,16,20H2,1H3
InChIKeyUEDDZCCPDAJJRV-UHFFFAOYSA-N
MW647.56 g/mol
LogP6.98
Rot. Bonds8

About ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate (PubChem CID 46002248) has the molecular formula C34H32Cl2N4O5 and a molecular weight of 647.56 g/mol. Its IUPAC name is ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
PubChem CID46002248
Molecular FormulaC34H32Cl2N4O5
Molecular Weight647.56 g/mol
Exact Mass646.17
IUPAC Nameethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(Nc3c(Oc4ccc5c(c4)CCC5)cnn(-c4ccc(Cl)c(Cl)c4)c3=O)cc2)C1
InChIInChI=1S/C34H32Cl2N4O5/c1-2-44-34(43)24-7-4-16-39(20-24)32(41)22-8-11-25(12-9-22)38-31-30(45-27-14-10-21-5-3-6-23(21)17-27)19-37-40(33(31)42)26-13-15-28(35)29(36)18-26/h8-15,17-19,24,38H,2-7,16,20H2,1H3
InChIKeyUEDDZCCPDAJJRV-UHFFFAOYSA-N
XLogP6.98
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.56
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
CID 42836857
2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-4-[4-(pyrrolidine-1-carbonyl)anilino]pyridazin-3-one
CID 46000907
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
ethyl 1-[2-(3-chloro-4-methylphenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005948
ethyl (3R)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]piperidine-3-carboxylate
CID 51969368
ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
CID 29206229
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 55377333

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate (CID 46002248) is ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(Nc3c(Oc4ccc5c(c4)CCC5)cnn(-c4ccc(Cl)c(Cl)c4)c3=O)cc2)C1.
What is the InChIKey of ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate?
The InChIKey is UEDDZCCPDAJJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4O5/c1-2-44-34(43)24-7-4-16-39(20-24)32(41)22-8-11-25(12-9-22)38-31-30(45-27-14-10-21-5-3-6-23(21)17-27)19-37-40(33(31)42)26-13-15-28(35)29(36)18-26/h8-15,17-19,24,38H,2-7,16,20H2,1H3.
What are the key properties of ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate has a molecular weight of 647.56 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-(3,4-dichlorophenyl)-5-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 46002248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).