2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane

C32H41BrN2O5 — CID 88502044

About 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane

2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane (PubChem CID 88502044) has the molecular formula C32H41BrN2O5 and a molecular weight of 613.59 g/mol. Its IUPAC name is 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane.

Molecular Properties

• Compound Name: 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
• PubChem CID: 88502044
• Molecular Formula: C32H41BrN2O5
• Molecular Weight: 613.59 g/mol
• Exact Mass: 612.22
• IUPAC Name: 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
• SMILES: C.CC(Cc1c(Br)oc2ccccc12)(NC(=O)OC1CCC2CCCC1C2)C(=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C31H37BrN2O5.CH4/c1-31(18-25-24-12-5-6-13-27(24)38-28(25)32,29(36)33-23(19-35)17-20-8-3-2-4-9-20)34-30(37)39-26-15-14-21-10-7-11-22(26)16-21;/h2-6,8-9,12-13,21-23,26,35H,7,10-11,14-19H2,1H3,(H,33,36)(H,34,37);1H4
• InChIKey: MTIVEQZFXBRURD-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 100.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

The IUPAC name of 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane (CID 88502044) is 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane.

What is the SMILES notation for 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

The canonical SMILES for 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane is C.CC(Cc1c(Br)oc2ccccc12)(NC(=O)OC1CCC2CCCC1C2)C(=O)NC(CO)Cc1ccccc1.

What is the InChIKey of 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

The InChIKey is MTIVEQZFXBRURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN2O5.CH4/c1-31(18-25-24-12-5-6-13-27(24)38-28(25)32,29(36)33-23(19-35)17-20-8-3-2-4-9-20)34-30(37)39-26-15-14-21-10-7-11-22(26)16-21;/h2-6,8-9,12-13,21-23,26,35H,7,10-11,14-19H2,1H3,(H,33,36)(H,34,37);1H4.

What are the key properties of 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane?

2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane has a molecular weight of 613.59 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[3.3.1]nonanyl N-[3-(2-bromo-1-benzofuran-3-yl)-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane is sourced from PubChem (CID 88502044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).