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

C27H39N5O3 — CID 163083332

IUPAC1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NC3CCCCC3)n(C)n2)cc1OC
InChIInChI=1S/C27H39N5O3/c1-31-24(15-23(30-31)19-9-10-25(34-2)26(14-19)35-3)22-17-32-12-11-18(22)13-21(32)16-28-27(33)29-20-7-5-4-6-8-20/h9-10,14-15,18,20-22H,4-8,11-13,16-17H2,1-3H3,(H2,28,29,33)/t18-,21+,22+/m0/s1
InChIKeyVQLQZSFOBBQGLO-VLCRHTCISA-N
MW481.64 g/mol
LogP3.91
Rot. Bonds7

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

1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 163083332) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID163083332
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NC3CCCCC3)n(C)n2)cc1OC
InChIInChI=1S/C27H39N5O3/c1-31-24(15-23(30-31)19-9-10-25(34-2)26(14-19)35-3)22-17-32-12-11-18(22)13-21(32)16-28-27(33)29-20-7-5-4-6-8-20/h9-10,14-15,18,20-22H,4-8,11-13,16-17H2,1-3H3,(H2,28,29,33)/t18-,21+,22+/m0/s1
InChIKeyVQLQZSFOBBQGLO-VLCRHTCISA-N
XLogP3.91
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide
CID 74735739
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-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779537
[(2R,4R,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162796131
1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 74735787
1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3,5-dimethylphenyl)thiourea
CID 74735795
1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162795843
1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74735793
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
CID 40779543
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-[[(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
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 25389016

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 163083332) is 1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NC3CCCCC3)n(C)n2)cc1OC.
What is the InChIKey of 1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is VQLQZSFOBBQGLO-VLCRHTCISA-N. The full InChI is InChI=1S/C27H39N5O3/c1-31-24(15-23(30-31)19-9-10-25(34-2)26(14-19)35-3)22-17-32-12-11-18(22)13-21(32)16-28-27(33)29-20-7-5-4-6-8-20/h9-10,14-15,18,20-22H,4-8,11-13,16-17H2,1-3H3,(H2,28,29,33)/t18-,21+,22+/m0/s1.
What are the key properties of 1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 481.64 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 163083332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).