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

C30H33N5O — CID 162807534

IUPAC1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCn1nc(-c2ccc3ccccc3c2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1
InChIInChI=1S/C30H33N5O/c1-34-29(17-28(33-34)25-12-11-22-9-5-6-10-23(22)15-25)27-20-35-14-13-24(27)16-26(35)19-32-30(36)31-18-21-7-3-2-4-8-21/h2-12,15,17,24,26-27H,13-14,16,18-20H2,1H3,(H2,31,32,36)/t24-,26+,27+/m0/s1
InChIKeyNESNXHMIIRCKRM-WYMJOSIYSA-N
MW479.63 g/mol
LogP4.92
Rot. Bonds6

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

1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 162807534) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID162807534
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCn1nc(-c2ccc3ccccc3c2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1
InChIInChI=1S/C30H33N5O/c1-34-29(17-28(33-34)25-12-11-22-9-5-6-10-23(22)15-25)27-20-35-14-13-24(27)16-26(35)19-32-30(36)31-18-21-7-3-2-4-8-21/h2-12,15,17,24,26-27H,13-14,16,18-20H2,1H3,(H2,31,32,36)/t24-,26+,27+/m0/s1
InChIKeyNESNXHMIIRCKRM-WYMJOSIYSA-N
XLogP4.92
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea with MolForge

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Related Compounds

1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 25389045
1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163079199
1-benzyl-3-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162796104
1-benzyl-3-[[(2R,4S,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40779399
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 25389529
[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 25389521
N-[[(2R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 167420863
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74735410
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163051318
1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 40779479
N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 163133581
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74735396

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 162807534) is 1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is Cn1nc(-c2ccc3ccccc3c2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is NESNXHMIIRCKRM-WYMJOSIYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-34-29(17-28(33-34)25-12-11-22-9-5-6-10-23(22)15-25)27-20-35-14-13-24(27)16-26(35)19-32-30(36)31-18-21-7-3-2-4-8-21/h2-12,15,17,24,26-27H,13-14,16,18-20H2,1H3,(H2,31,32,36)/t24-,26+,27+/m0/s1.
What are the key properties of 1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 479.63 g/mol, XLogP of 4.92, 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,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 162807534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).