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

C22H37N5O — CID 162955755

IUPAC1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C22H37N5O/c1-15(2)24-22(28)23-13-18-11-17-9-10-27(18)14-19(17)21-12-20(25-26(21)3)16-7-5-4-6-8-16/h12,15-19H,4-11,13-14H2,1-3H3,(H2,23,24,28)/t17-,18+,19+/m1/s1
InChIKeyNREAIRDFHMJAIR-QYZOEREBSA-N
MW387.57 g/mol
LogP3.35
Rot. Bonds5

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

1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 162955755) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID162955755
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C
InChIInChI=1S/C22H37N5O/c1-15(2)24-22(28)23-13-18-11-17-9-10-27(18)14-19(17)21-12-20(25-26(21)3)16-7-5-4-6-8-16/h12,15-19H,4-11,13-14H2,1-3H3,(H2,23,24,28)/t17-,18+,19+/m1/s1
InChIKeyNREAIRDFHMJAIR-QYZOEREBSA-N
XLogP3.35
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 162955755) is 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@@H]2c1cc(C2CCCCC2)nn1C.
What is the InChIKey of 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is NREAIRDFHMJAIR-QYZOEREBSA-N. The full InChI is InChI=1S/C22H37N5O/c1-15(2)24-22(28)23-13-18-11-17-9-10-27(18)14-19(17)21-12-20(25-26(21)3)16-7-5-4-6-8-16/h12,15-19H,4-11,13-14H2,1-3H3,(H2,23,24,28)/t17-,18+,19+/m1/s1.
What are the key properties of 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 387.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 162955755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).