tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate

C26H38ClN3O2 — CID 90969331

IUPACtert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=NN(C3CCCCCCC3)C(c3ccc(Cl)cc3)C2CC1
InChIInChI=1S/C26H38ClN3O2/c1-26(2,3)32-25(31)29-17-15-22-23(16-18-29)28-30(21-9-7-5-4-6-8-10-21)24(22)19-11-13-20(27)14-12-19/h11-14,21-22,24H,4-10,15-18H2,1-3H3
InChIKeyIXLHAEGAIABTHB-UHFFFAOYSA-N
MW460.06 g/mol
LogP6.81
Rot. Bonds2

About tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate

tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate (PubChem CID 90969331) has the molecular formula C26H38ClN3O2 and a molecular weight of 460.06 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
PubChem CID90969331
Molecular FormulaC26H38ClN3O2
Molecular Weight460.06 g/mol
Exact Mass459.27
IUPAC Nametert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=NN(C3CCCCCCC3)C(c3ccc(Cl)cc3)C2CC1
InChIInChI=1S/C26H38ClN3O2/c1-26(2,3)32-25(31)29-17-15-22-23(16-18-29)28-30(21-9-7-5-4-6-8-10-21)24(22)19-11-13-20(27)14-12-19/h11-14,21-22,24H,4-10,15-18H2,1-3H3
InChIKeyIXLHAEGAIABTHB-UHFFFAOYSA-N
XLogP6.81
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.06
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-1,3,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 67269146
tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
CID 123907803
tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate
CID 69356093
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
CID 67269631
1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
CID 58295133
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate (CID 90969331) is tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCC2=NN(C3CCCCCCC3)C(c3ccc(Cl)cc3)C2CC1.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate?
The InChIKey is IXLHAEGAIABTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O2/c1-26(2,3)32-25(31)29-17-15-22-23(16-18-29)28-30(21-9-7-5-4-6-8-10-21)24(22)19-11-13-20(27)14-12-19/h11-14,21-22,24H,4-10,15-18H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate?
tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate has a molecular weight of 460.06 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate is sourced from PubChem (CID 90969331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).