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

C25H35N5O — CID 26742336

IUPAC1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1
InChIInChI=1S/C25H35N5O/c1-29-24(15-23(28-29)18-8-4-2-5-9-18)22-17-30-13-12-19(22)14-21(30)16-26-25(31)27-20-10-6-3-7-11-20/h3,6-7,10-11,15,18-19,21-22H,2,4-5,8-9,12-14,16-17H2,1H3,(H2,26,27,31)/t19-,21+,22-/m0/s1
InChIKeyTXDJIFPDVDEKJB-NNWRFLSQSA-N
MW421.59 g/mol
LogP4.47
Rot. Bonds5

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

1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 26742336) has the molecular formula C25H35N5O and a molecular weight of 421.59 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-phenylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
PubChem CID26742336
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1
InChIInChI=1S/C25H35N5O/c1-29-24(15-23(28-29)18-8-4-2-5-9-18)22-17-30-13-12-19(22)14-21(30)16-26-25(31)27-20-10-6-3-7-11-20/h3,6-7,10-11,15,18-19,21-22H,2,4-5,8-9,12-14,16-17H2,1H3,(H2,26,27,31)/t19-,21+,22-/m0/s1
InChIKeyTXDJIFPDVDEKJB-NNWRFLSQSA-N
XLogP4.47
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.47
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-phenylurea?
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-phenylurea (CID 26742336) is 1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
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-phenylurea?
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-phenylurea is Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccccc1.
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-phenylurea?
The InChIKey is TXDJIFPDVDEKJB-NNWRFLSQSA-N. The full InChI is InChI=1S/C25H35N5O/c1-29-24(15-23(28-29)18-8-4-2-5-9-18)22-17-30-13-12-19(22)14-21(30)16-26-25(31)27-20-10-6-3-7-11-20/h3,6-7,10-11,15,18-19,21-22H,2,4-5,8-9,12-14,16-17H2,1H3,(H2,26,27,31)/t19-,21+,22-/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-phenylurea?
1-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 421.59 g/mol, XLogP of 4.47, 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-phenylurea is sourced from PubChem (CID 26742336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).