1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea

C35H43N3O2 — CID 71169326

About 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea

1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea (PubChem CID 71169326) has the molecular formula C35H43N3O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea
• PubChem CID: 71169326
• Molecular Formula: C35H43N3O2
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.34
• IUPAC Name: 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea
• SMILES: CCCC(=O)c1ccc2c(c1)C1CCC2N1CCC1CCC(NC(=O)N[C@H](C)c2cccc3ccccc23)CC1
• InChI: InChI=1S/C35H43N3O2/c1-3-7-34(39)26-14-17-30-31(22-26)33-19-18-32(30)38(33)21-20-24-12-15-27(16-13-24)37-35(40)36-23(2)28-11-6-9-25-8-4-5-10-29(25)28/h4-6,8-11,14,17,22-24,27,32-33H,3,7,12-13,15-16,18-21H2,1-2H3,(H2,36,37,40)/t23-,24?,27?,32?,33?/m1/s1
• InChIKey: PKOOLEKNROUFED-QQBZGXRJSA-N
• XLogP: 8.02
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea?

The IUPAC name of 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea (CID 71169326) is 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea.

What is the SMILES notation for 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea?

The canonical SMILES for 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea is CCCC(=O)c1ccc2c(c1)C1CCC2N1CCC1CCC(NC(=O)N[C@H](C)c2cccc3ccccc23)CC1.

What is the InChIKey of 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea?

The InChIKey is PKOOLEKNROUFED-QQBZGXRJSA-N. The full InChI is InChI=1S/C35H43N3O2/c1-3-7-34(39)26-14-17-30-31(22-26)33-19-18-32(30)38(33)21-20-24-12-15-27(16-13-24)37-35(40)36-23(2)28-11-6-9-25-8-4-5-10-29(25)28/h4-6,8-11,14,17,22-24,27,32-33H,3,7,12-13,15-16,18-21H2,1-2H3,(H2,36,37,40)/t23-,24?,27?,32?,33?/m1/s1.

What are the key properties of 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea?

1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea has a molecular weight of 537.75 g/mol, XLogP of 8.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-butanoyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl)ethyl]cyclohexyl]-3-[(1R)-1-naphthalen-1-ylethyl]urea is sourced from PubChem (CID 71169326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).