1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C26H31N5O — CID 40779203

IUPAC1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1
InChIInChI=1S/C26H31N5O/c1-30-25(15-24(29-30)20-10-6-3-7-11-20)23-18-31-13-12-21(23)14-22(31)17-28-26(32)27-16-19-8-4-2-5-9-19/h2-11,15,21-23H,12-14,16-18H2,1H3,(H2,27,28,32)/t21-,22+,23-/m0/s1
InChIKeyJCHNURDPUZFUBN-ZRBLBEILSA-N
MW429.57 g/mol
LogP3.76
Rot. Bonds6

About 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 40779203) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID40779203
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1
InChIInChI=1S/C26H31N5O/c1-30-25(15-24(29-30)20-10-6-3-7-11-20)23-18-31-13-12-21(23)14-22(31)17-28-26(32)27-16-19-8-4-2-5-9-19/h2-11,15,21-23H,12-14,16-18H2,1H3,(H2,27,28,32)/t21-,22+,23-/m0/s1
InChIKeyJCHNURDPUZFUBN-ZRBLBEILSA-N
XLogP3.76
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 40779203) is 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is JCHNURDPUZFUBN-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H31N5O/c1-30-25(15-24(29-30)20-10-6-3-7-11-20)23-18-31-13-12-21(23)14-22(31)17-28-26(32)27-16-19-8-4-2-5-9-19/h2-11,15,21-23H,12-14,16-18H2,1H3,(H2,27,28,32)/t21-,22+,23-/m0/s1.
What are the key properties of 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 429.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 40779203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).