tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C30H37ClN6O4 — CID 162786072

IUPACtert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)CC2)C1
InChIInChI=1S/C30H37ClN6O4/c1-29(2,3)41-28(39)37-18-30(19-37)12-14-36(15-13-30)26-11-10-25(34-35-26)27(38)33-21-5-8-22(9-6-21)40-23-7-4-20(17-32)24(31)16-23/h4,7,10-11,16,21-22H,5-6,8-9,12-15,18-19H2,1-3H3,(H,33,38)
InChIKeyCESKQCRLHQJOKI-UHFFFAOYSA-N
MW581.12 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 162786072) has the molecular formula C30H37ClN6O4 and a molecular weight of 581.12 g/mol. Its IUPAC name is tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID162786072
Molecular FormulaC30H37ClN6O4
Molecular Weight581.12 g/mol
Exact Mass580.26
IUPAC Nametert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)CC2)C1
InChIInChI=1S/C30H37ClN6O4/c1-29(2,3)41-28(39)37-18-30(19-37)12-14-36(15-13-30)26-11-10-25(34-35-26)27(38)33-21-5-8-22(9-6-21)40-23-7-4-20(17-32)24(31)16-23/h4,7,10-11,16,21-22H,5-6,8-9,12-15,18-19H2,1-3H3,(H,33,38)
InChIKeyCESKQCRLHQJOKI-UHFFFAOYSA-N
XLogP4.96
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.12
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-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 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
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(9-hydroxy-2-azaspiro[5.5]undecan-2-yl)pyridazine-3-carboxamide
CID 176986460
tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 155218743
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-piperidin-4-ylpiperidin-1-yl)pyridazine-3-carboxamide
CID 176985742
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
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(3-oxocyclohexyl)oxypiperidin-1-yl]pyridazine-3-carboxamide
CID 176985603
methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
CID 155219555
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 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 162786072) is tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ccc(C(=O)NC4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)nn3)CC2)C1.
What is the InChIKey of tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is CESKQCRLHQJOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O4/c1-29(2,3)41-28(39)37-18-30(19-37)12-14-36(15-13-30)26-11-10-25(34-35-26)27(38)33-21-5-8-22(9-6-21)40-23-7-4-20(17-32)24(31)16-23/h4,7,10-11,16,21-22H,5-6,8-9,12-15,18-19H2,1-3H3,(H,33,38).
What are the key properties of tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 581.12 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 162786072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).