1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea

C30H41N3O2 — CID 51023472

About 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea

1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea (PubChem CID 51023472) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
• PubChem CID: 51023472
• Molecular Formula: C30H41N3O2
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.32
• IUPAC Name: 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
• SMILES: C[C@H](NC(=O)NC1CCC(CCN2C[C@H]3CC[C@@H]2C3)CC1)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H41N3O2/c1-22(30(35,25-8-4-2-5-9-25)26-10-6-3-7-11-26)31-29(34)32-27-15-12-23(13-16-27)18-19-33-21-24-14-17-28(33)20-24/h2-11,22-24,27-28,35H,12-21H2,1H3,(H2,31,32,34)/t22-,23?,24-,27?,28+/m0/s1
• InChIKey: YQOPOAIMBRBESP-NPWLQUAESA-N
• XLogP: 5.04
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?

The IUPAC name of 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea (CID 51023472) is 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea.

What is the SMILES notation for 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?

The canonical SMILES for 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea is C[C@H](NC(=O)NC1CCC(CCN2C[C@H]3CC[C@@H]2C3)CC1)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?

The InChIKey is YQOPOAIMBRBESP-NPWLQUAESA-N. The full InChI is InChI=1S/C30H41N3O2/c1-22(30(35,25-8-4-2-5-9-25)26-10-6-3-7-11-26)31-29(34)32-27-15-12-23(13-16-27)18-19-33-21-24-14-17-28(33)20-24/h2-11,22-24,27-28,35H,12-21H2,1H3,(H2,31,32,34)/t22-,23?,24-,27?,28+/m0/s1.

What are the key properties of 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea?

1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea has a molecular weight of 475.68 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea is sourced from PubChem (CID 51023472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).