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

C21H35N5O — CID 25388994

IUPAC1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C21H35N5O/c1-3-22-21(27)23-13-17-11-16-9-10-26(17)14-18(16)20-12-19(24-25(20)2)15-7-5-4-6-8-15/h12,15-18H,3-11,13-14H2,1-2H3,(H2,22,23,27)/t16-,17+,18-/m0/s1
InChIKeyNEQUPXNDLBERSP-KSZLIROESA-N
MW373.55 g/mol
LogP2.96
Rot. Bonds5

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

1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea (PubChem CID 25388994) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
PubChem CID25388994
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C21H35N5O/c1-3-22-21(27)23-13-17-11-16-9-10-26(17)14-18(16)20-12-19(24-25(20)2)15-7-5-4-6-8-15/h12,15-18H,3-11,13-14H2,1-2H3,(H2,22,23,27)/t16-,17+,18-/m0/s1
InChIKeyNEQUPXNDLBERSP-KSZLIROESA-N
XLogP2.96
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea (CID 25388994) is 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea is CCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C.
What is the InChIKey of 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
The InChIKey is NEQUPXNDLBERSP-KSZLIROESA-N. The full InChI is InChI=1S/C21H35N5O/c1-3-22-21(27)23-13-17-11-16-9-10-26(17)14-18(16)20-12-19(24-25(20)2)15-7-5-4-6-8-15/h12,15-18H,3-11,13-14H2,1-2H3,(H2,22,23,27)/t16-,17+,18-/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea has a molecular weight of 373.55 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea is sourced from PubChem (CID 25388994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).