tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate

C26H30ClN5O5 — CID 169195150

IUPACtert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)C1
InChIInChI=1S/C26H30ClN5O5/c1-26(2,3)37-25(34)32-14-20(15-32)36-23-11-10-22(30-31-23)24(33)29-17-5-8-18(9-6-17)35-19-7-4-16(13-28)21(27)12-19/h4,7,10-12,17-18,20H,5-6,8-9,14-15H2,1-3H3,(H,29,33)
InChIKeyUFCOOAPOOYZMKY-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.12
Rot. Bonds6

About tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate (PubChem CID 169195150) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 g/mol. Its IUPAC name is tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate
PubChem CID169195150
Molecular FormulaC26H30ClN5O5
Molecular Weight528.01 g/mol
Exact Mass527.19
IUPAC Nametert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)C1
InChIInChI=1S/C26H30ClN5O5/c1-26(2,3)37-25(34)32-14-20(15-32)36-23-11-10-22(30-31-23)24(33)29-17-5-8-18(9-6-17)35-19-7-4-16(13-28)21(27)12-19/h4,7,10-12,17-18,20H,5-6,8-9,14-15H2,1-3H3,(H,29,33)
InChIKeyUFCOOAPOOYZMKY-UHFFFAOYSA-N
XLogP4.12
TPSA126.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 155218820
tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162786072
tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 155218743
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide
CID 134414170
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide
CID 155218945
5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-piperidin-4-ylpiperidin-1-yl)pyridazine-3-carboxamide
CID 176985742
2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid
CID 169195103
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
CID 176795444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate (CID 169195150) is tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)C1.
What is the InChIKey of tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate?
The InChIKey is UFCOOAPOOYZMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O5/c1-26(2,3)37-25(34)32-14-20(15-32)36-23-11-10-22(30-31-23)24(33)29-17-5-8-18(9-6-17)35-19-7-4-16(13-28)21(27)12-19/h4,7,10-12,17-18,20H,5-6,8-9,14-15H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate has a molecular weight of 528.01 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 169195150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).