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

C33H44ClN7O4 — CID 155218820

IUPACtert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)CC2)CC1
InChIInChI=1S/C33H44ClN7O4/c1-33(2,3)45-32(43)41-18-14-25(15-19-41)36-24-12-16-40(17-13-24)30-11-10-29(38-39-30)31(42)37-23-5-8-26(9-6-23)44-27-7-4-22(21-35)28(34)20-27/h4,7,10-11,20,23-26,36H,5-6,8-9,12-19H2,1-3H3,(H,37,42)
InChIKeyCASRDGDYUBRHNA-UHFFFAOYSA-N
MW638.21 g/mol
LogP5.08
Rot. Bonds7

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

tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 155218820) has the molecular formula C33H44ClN7O4 and a molecular weight of 638.21 g/mol. Its IUPAC name is tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID155218820
Molecular FormulaC33H44ClN7O4
Molecular Weight638.21 g/mol
Exact Mass637.31
IUPAC Nametert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)CC2)CC1
InChIInChI=1S/C33H44ClN7O4/c1-33(2,3)45-32(43)41-18-14-25(15-19-41)36-24-12-16-40(17-13-24)30-11-10-29(38-39-30)31(42)37-23-5-8-26(9-6-23)44-27-7-4-22(21-35)28(34)20-27/h4,7,10-11,20,23-26,36H,5-6,8-9,12-19H2,1-3H3,(H,37,42)
InChIKeyCASRDGDYUBRHNA-UHFFFAOYSA-N
XLogP5.08
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.21
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate
CID 169195150
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141
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-(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]-6-[4-(3-oxocyclohexyl)oxypiperidin-1-yl]pyridazine-3-carboxamide
CID 176985603
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
CID 176985852
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide
CID 171714051
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517
1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid
CID 174152533
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-formylmorpholin-4-yl]pyridazine-3-carboxamide
CID 169195094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate (CID 155218820) is tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC2CCN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is CASRDGDYUBRHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN7O4/c1-33(2,3)45-32(43)41-18-14-25(15-19-41)36-24-12-16-40(17-13-24)30-11-10-29(38-39-30)31(42)37-23-5-8-26(9-6-23)44-27-7-4-22(21-35)28(34)20-27/h4,7,10-11,20,23-26,36H,5-6,8-9,12-19H2,1-3H3,(H,37,42).
What are the key properties of tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 638.21 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155218820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).