1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea

C31H43N3O3 — CID 11641933

IUPAC1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
SMILESC[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2CC(O)C3)CC1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H43N3O3/c1-22(31(37,24-8-4-2-5-9-24)25-10-6-3-7-11-25)32-30(36)33-26-14-12-23(13-15-26)18-19-34-27-16-17-28(34)21-29(35)20-27/h2-11,22-23,26-29,35,37H,12-21H2,1H3,(H2,32,33,36)/t22-,23?,26?,27-,28+,29?/m0/s1
InChIKeyXKAHVAIYKNJZMJ-MHPIEFMMSA-N
MW505.70 g/mol
LogP4.55
Rot. Bonds8

About 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea

1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea (PubChem CID 11641933) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
PubChem CID11641933
Molecular FormulaC31H43N3O3
Molecular Weight505.70 g/mol
Exact Mass505.33
IUPAC Name1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
SMILESC[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2CC(O)C3)CC1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H43N3O3/c1-22(31(37,24-8-4-2-5-9-24)25-10-6-3-7-11-25)32-30(36)33-26-14-12-23(13-15-26)18-19-34-27-16-17-28(34)21-29(35)20-27/h2-11,22-23,26-29,35,37H,12-21H2,1H3,(H2,32,33,36)/t22-,23?,26?,27-,28+,29?/m0/s1
InChIKeyXKAHVAIYKNJZMJ-MHPIEFMMSA-N
XLogP4.55
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.70
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?
The IUPAC name of 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea (CID 11641933) is 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea.
What is the SMILES notation for 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?
The canonical SMILES for 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea is C[C@H](NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2CC(O)C3)CC1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?
The InChIKey is XKAHVAIYKNJZMJ-MHPIEFMMSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-22(31(37,24-8-4-2-5-9-24)25-10-6-3-7-11-25)32-30(36)33-26-14-12-23(13-15-26)18-19-34-27-16-17-28(34)21-29(35)20-27/h2-11,22-23,26-29,35,37H,12-21H2,1H3,(H2,32,33,36)/t22-,23?,26?,27-,28+,29?/m0/s1.
What are the key properties of 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?
1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea has a molecular weight of 505.70 g/mol, XLogP of 4.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea is sourced from PubChem (CID 11641933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).