methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate

C20H22ClN5O4 — CID 46587333

IUPACmethyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIInChI=1S/C20H22ClN5O4/c1-30-18(27)12-22-19(28)13-2-4-15(5-3-13)23-20(29)14-8-10-26(11-9-14)17-7-6-16(21)24-25-17/h2-7,14H,8-12H2,1H3,(H,22,28)(H,23,29)
InChIKeyAIDKFNHYCQUXBR-UHFFFAOYSA-N
MW431.88 g/mol
LogP1.89
Rot. Bonds6

About methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate

methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate (PubChem CID 46587333) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate
PubChem CID46587333
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Namemethyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIInChI=1S/C20H22ClN5O4/c1-30-18(27)12-22-19(28)13-2-4-15(5-3-13)23-20(29)14-8-10-26(11-9-14)17-7-6-16(21)24-25-17/h2-7,14H,8-12H2,1H3,(H,22,28)(H,23,29)
InChIKeyAIDKFNHYCQUXBR-UHFFFAOYSA-N
XLogP1.89
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-1-(6-chloropyridazin-3-yl)piperidine-4-carboxamide
CID 46568702
N-(4-acetylphenyl)-1-(6-methoxypyridazin-3-yl)piperidine-4-carboxamide
CID 71708418
methyl 2-[[4-[[1-(furan-2-carbonyl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate
CID 46828250
1-(6-chloropyridazin-3-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 35367631
1-(6-chloropyridazin-3-yl)-N-[(2R)-1-hydroxypropan-2-yl]piperidine-4-carboxamide
CID 100906673
N-(3,4-dichlorophenyl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118877
1-(6-chloropyridazin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-4-carboxamide
CID 117087106
N-(4-fluorophenyl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118787
methyl 4-[[1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carbonyl]amino]benzoate
CID 30365220
CID 59303878
CID 59303878
N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025290
methyl 2-[[4-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetate
CID 55607181

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate (CID 46587333) is methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)cc1.
What is the InChIKey of methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate?
The InChIKey is AIDKFNHYCQUXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-30-18(27)12-22-19(28)13-2-4-15(5-3-13)23-20(29)14-8-10-26(11-9-14)17-7-6-16(21)24-25-17/h2-7,14H,8-12H2,1H3,(H,22,28)(H,23,29).
What are the key properties of methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate has a molecular weight of 431.88 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[1-(6-chloropyridazin-3-yl)piperidine-4-carbonyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 46587333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).