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

C32H42N4O — CID 91464277

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

1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea (PubChem CID 91464277) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
• PubChem CID: 91464277
• Molecular Formula: C32H42N4O
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.34
• IUPAC Name: 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
• SMILES: C[C@H](NC(=O)NC1CCC(CCN2C3CCCC2CC3)CC1)C(C#N)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H42N4O/c1-24(32(23-33,26-9-4-2-5-10-26)27-11-6-3-7-12-27)34-31(37)35-28-17-15-25(16-18-28)21-22-36-29-13-8-14-30(36)20-19-29/h2-7,9-12,24-25,28-30H,8,13-22H2,1H3,(H2,34,35,37)/t24-,25?,28?,29?,30?/m0/s1
• InChIKey: RJRNCBLWHDQQLQ-BEUYQPFNSA-N
• XLogP: 6.15
• TPSA: 68.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea?

The IUPAC name of 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea (CID 91464277) is 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea.

What is the SMILES notation for 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea?

The canonical SMILES for 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea is C[C@H](NC(=O)NC1CCC(CCN2C3CCCC2CC3)CC1)C(C#N)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea?

The InChIKey is RJRNCBLWHDQQLQ-BEUYQPFNSA-N. The full InChI is InChI=1S/C32H42N4O/c1-24(32(23-33,26-9-4-2-5-10-26)27-11-6-3-7-12-27)34-31(37)35-28-17-15-25(16-18-28)21-22-36-29-13-8-14-30(36)20-19-29/h2-7,9-12,24-25,28-30H,8,13-22H2,1H3,(H2,34,35,37)/t24-,25?,28?,29?,30?/m0/s1.

What are the key properties of 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea?

1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea has a molecular weight of 498.72 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea is sourced from PubChem (CID 91464277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).