3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C26H38N4O — CID 86292753

IUPAC3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)Cc1cc(CNC(=O)C2C3CN(CCC(C)(C)C)CC32)nn1-c1ccccc1
InChIInChI=1S/C26H38N4O/c1-18(2)13-21-14-19(28-30(21)20-9-7-6-8-10-20)15-27-25(31)24-22-16-29(17-23(22)24)12-11-26(3,4)5/h6-10,14,18,22-24H,11-13,15-17H2,1-5H3,(H,27,31)
InChIKeyDOKOGLOPIXTMOO-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.30
Rot. Bonds8

About 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86292753) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86292753
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC Name3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)Cc1cc(CNC(=O)C2C3CN(CCC(C)(C)C)CC32)nn1-c1ccccc1
InChIInChI=1S/C26H38N4O/c1-18(2)13-21-14-19(28-30(21)20-9-7-6-8-10-20)15-27-25(31)24-22-16-29(17-23(22)24)12-11-26(3,4)5/h6-10,14,18,22-24H,11-13,15-17H2,1-5H3,(H,27,31)
InChIKeyDOKOGLOPIXTMOO-UHFFFAOYSA-N
XLogP4.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86292753) is 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)Cc1cc(CNC(=O)C2C3CN(CCC(C)(C)C)CC32)nn1-c1ccccc1.
What is the InChIKey of 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is DOKOGLOPIXTMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O/c1-18(2)13-21-14-19(28-30(21)20-9-7-6-8-10-20)15-27-25(31)24-22-16-29(17-23(22)24)12-11-26(3,4)5/h6-10,14,18,22-24H,11-13,15-17H2,1-5H3,(H,27,31).
What are the key properties of 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 422.62 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86292753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).