tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

C33H36N6O5 — CID 58477522

IUPACtert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C(N)=O)c5)ccc4=O)c3)nc2)CC1
InChIInChI=1S/C33H36N6O5/c1-33(2,3)44-32(42)38-14-12-22(13-15-38)21-43-27-18-35-31(36-19-27)26-9-4-6-23(16-26)20-39-29(40)11-10-28(37-39)24-7-5-8-25(17-24)30(34)41/h4-11,16-19,22H,12-15,20-21H2,1-3H3,(H2,34,41)
InChIKeyJFEOAUGXAYESJC-UHFFFAOYSA-N
MW596.69 g/mol
LogP4.54
Rot. Bonds8

About tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 58477522) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID58477522
Molecular FormulaC33H36N6O5
Molecular Weight596.69 g/mol
Exact Mass596.27
IUPAC Nametert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C(N)=O)c5)ccc4=O)c3)nc2)CC1
InChIInChI=1S/C33H36N6O5/c1-33(2,3)44-32(42)38-14-12-22(13-15-38)21-43-27-18-35-31(36-19-27)26-9-4-6-23(16-26)20-39-29(40)11-10-28(37-39)24-7-5-8-25(17-24)30(34)41/h4-11,16-19,22H,12-15,20-21H2,1-3H3,(H2,34,41)
InChIKeyJFEOAUGXAYESJC-UHFFFAOYSA-N
XLogP4.54
TPSA142.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate 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

tert-butyl 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzenecarboximidate
CID 58477509
tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 161495290
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
CID 59484854
tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate
CID 171637075
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484948
tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 139407604
3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 46836601
(Z)-but-2-enedioic acid;3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171861
tert-butyl 4-[[2-[3-[(7-cyano-2-oxopyrimido[1,2-a]benzimidazol-1-yl)methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 155039489
tert-butyl 4-[[2-[3-[[5-(5-cyano-2-fluorophenyl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 139407375
6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 46836333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate (CID 58477522) is tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C(N)=O)c5)ccc4=O)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is JFEOAUGXAYESJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-33(2,3)44-32(42)38-14-12-22(13-15-38)21-43-27-18-35-31(36-19-27)26-9-4-6-23(16-26)20-39-29(40)11-10-28(37-39)24-7-5-8-25(17-24)30(34)41/h4-11,16-19,22H,12-15,20-21H2,1-3H3,(H2,34,41).
What are the key properties of tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 596.69 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58477522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).