tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate

C32H40ClN5O4 — CID 163732055

IUPACtert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C(=C/c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)nn2)CC1
InChIInChI=1S/C32H40ClN5O4/c1-30(2,3)42-29(40)38-15-8-9-20(14-16-38)17-22-11-13-25(37-36-22)26(39)35-27-31(4,5)28(32(27,6)7)41-23-12-10-21(19-34)24(33)18-23/h10-13,17-18,27-28H,8-9,14-16H2,1-7H3,(H,35,39)/b20-17-
InChIKeyLAKMNJCDPIRPRT-JZJYNLBNSA-N
MW594.16 g/mol
LogP6.42
Rot. Bonds5

About tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate

tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate (PubChem CID 163732055) has the molecular formula C32H40ClN5O4 and a molecular weight of 594.16 g/mol. Its IUPAC name is tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate
PubChem CID163732055
Molecular FormulaC32H40ClN5O4
Molecular Weight594.16 g/mol
Exact Mass593.28
IUPAC Nametert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C(=C/c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)nn2)CC1
InChIInChI=1S/C32H40ClN5O4/c1-30(2,3)42-29(40)38-15-8-9-20(14-16-38)17-22-11-13-25(37-36-22)26(39)35-27-31(4,5)28(32(27,6)7)41-23-12-10-21(19-34)24(33)18-23/h10-13,17-18,27-28H,8-9,14-16H2,1-7H3,(H,35,39)/b20-17-
InChIKeyLAKMNJCDPIRPRT-JZJYNLBNSA-N
XLogP6.42
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.16
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate with MolForge

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Related Compounds

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
tert-butyl 4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]piperidin-1-yl]piperidine-1-carboxylate
CID 134413861
tert-butyl 4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]triazol-4-yl]methyl]piperidine-1-carboxylate
CID 170666605
tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate
CID 169195150
tert-butyl 4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 162688902
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-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(2-cyanoethyl)pyrazole-3-carboxamide
CID 56648509
tert-butyl 4-[[1-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 134441020
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56648414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate (CID 163732055) is tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC/C(=C/c2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)nn2)CC1.
What is the InChIKey of tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate?
The InChIKey is LAKMNJCDPIRPRT-JZJYNLBNSA-N. The full InChI is InChI=1S/C32H40ClN5O4/c1-30(2,3)42-29(40)38-15-8-9-20(14-16-38)17-22-11-13-25(37-36-22)26(39)35-27-31(4,5)28(32(27,6)7)41-23-12-10-21(19-34)24(33)18-23/h10-13,17-18,27-28H,8-9,14-16H2,1-7H3,(H,35,39)/b20-17-.
What are the key properties of tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate?
tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate has a molecular weight of 594.16 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-[[6-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyridazin-3-yl]methylidene]azepane-1-carboxylate is sourced from PubChem (CID 163732055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).