tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C22H28Cl2N4O2 — CID 70970236

IUPACtert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1nc(C)n(CC23CN(C(=O)OC(C)(C)C)CCC2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C22H28Cl2N4O2/c1-14-25-15(2)28(26-14)13-21-11-22(21,16-6-7-17(23)18(24)10-16)8-9-27(12-21)19(29)30-20(3,4)5/h6-7,10H,8-9,11-13H2,1-5H3
InChIKeyIGKGAAPDMXWODS-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.17
Rot. Bonds3

About tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 70970236) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID70970236
Molecular FormulaC22H28Cl2N4O2
Molecular Weight451.40 g/mol
Exact Mass450.16
IUPAC Nametert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1nc(C)n(CC23CN(C(=O)OC(C)(C)C)CCC2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C22H28Cl2N4O2/c1-14-25-15(2)28(26-14)13-21-11-22(21,16-6-7-17(23)18(24)10-16)8-9-27(12-21)19(29)30-20(3,4)5/h6-7,10H,8-9,11-13H2,1-5H3
InChIKeyIGKGAAPDMXWODS-UHFFFAOYSA-N
XLogP5.17
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59255991
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544739
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
tert-butyl (1S,6S)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-2-oxo-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59187081
tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
CID 163711978
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[(5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrrolidine-1-carboxylate
CID 71083790
tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 70970236) is tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is Cc1nc(C)n(CC23CN(C(=O)OC(C)(C)C)CCC2(c2ccc(Cl)c(Cl)c2)C3)n1.
What is the InChIKey of tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is IGKGAAPDMXWODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O2/c1-14-25-15(2)28(26-14)13-21-11-22(21,16-6-7-17(23)18(24)10-16)8-9-27(12-21)19(29)30-20(3,4)5/h6-7,10H,8-9,11-13H2,1-5H3.
What are the key properties of tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 451.40 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 70970236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).