tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

C21H22Cl2N4O4 — CID 44621657

IUPACtert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Cl)c(Cl)c3)nc2C#N)CC1
InChIInChI=1S/C21H22Cl2N4O4/c1-21(2,3)31-20(29)26-8-6-14(7-9-26)30-18-11-19(28)27(25-17(18)12-24)13-4-5-15(22)16(23)10-13/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyCHRXBUUZORBWNY-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 44621657) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
PubChem CID44621657
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC Nametert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Cl)c(Cl)c3)nc2C#N)CC1
InChIInChI=1S/C21H22Cl2N4O4/c1-21(2,3)31-20(29)26-8-6-14(7-9-26)30-18-11-19(28)27(25-17(18)12-24)13-4-5-15(22)16(23)10-13/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyCHRXBUUZORBWNY-UHFFFAOYSA-N
XLogP4.19
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
CID 58483093
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 4-[(2-amino-5-chloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 170715808
1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid
CID 71111303
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate
CID 162438671
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (CID 44621657) is tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(=O)n(-c3ccc(Cl)c(Cl)c3)nc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is CHRXBUUZORBWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4/c1-21(2,3)31-20(29)26-8-6-14(7-9-26)30-18-11-19(28)27(25-17(18)12-24)13-4-5-15(22)16(23)10-13/h4-5,10-11,14H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 465.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-1-(3,4-dichlorophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 44621657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).