[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C18H30N4 — CID 30734266

IUPAC[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN
InChIInChI=1S/C18H30N4/c1-21-18(10-17(20-21)13-5-3-2-4-6-13)16-12-22-8-7-14(16)9-15(22)11-19/h10,13-16H,2-9,11-12,19H2,1H3/t14-,15+,16-/m0/s1
InChIKeyHZFUXRTWVSMXTC-XHSDSOJGSA-N
MW302.47 g/mol
LogP2.60
Rot. Bonds3

About [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 30734266) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID30734266
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN
InChIInChI=1S/C18H30N4/c1-21-18(10-17(20-21)13-5-3-2-4-6-13)16-12-22-8-7-14(16)9-15(22)11-19/h10,13-16H,2-9,11-12,19H2,1H3/t14-,15+,16-/m0/s1
InChIKeyHZFUXRTWVSMXTC-XHSDSOJGSA-N
XLogP2.60
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 30734266) is [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN.
What is the InChIKey of [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is HZFUXRTWVSMXTC-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H30N4/c1-21-18(10-17(20-21)13-5-3-2-4-6-13)16-12-22-8-7-14(16)9-15(22)11-19/h10,13-16H,2-9,11-12,19H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 302.47 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 30734266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).