3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate

C32H36ClN3O6 — CID 131744510

About 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate

3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate (PubChem CID 131744510) has the molecular formula C32H36ClN3O6 and a molecular weight of 594.11 g/mol. Its IUPAC name is 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate
• PubChem CID: 131744510
• Molecular Formula: C32H36ClN3O6
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.23
• IUPAC Name: 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate
• SMILES: COc1cc(NC(=O)OCCCc2ccc(-c3ccccc3)c(NC(=O)O[C@H]3CN4CCC3CC4)c2)c(Cl)cc1CO
• InChI: InChI=1S/C32H36ClN3O6/c1-40-29-18-28(26(33)17-24(29)20-37)35-31(38)41-15-5-6-21-9-10-25(22-7-3-2-4-8-22)27(16-21)34-32(39)42-30-19-36-13-11-23(30)12-14-36/h2-4,7-10,16-18,23,30,37H,5-6,11-15,19-20H2,1H3,(H,34,39)(H,35,38)/t30-/m0/s1
• InChIKey: BLDZTJNYNVHPFX-PMERELPUSA-N
• XLogP: 6.33
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate?

The IUPAC name of 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate (CID 131744510) is 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate.

What is the SMILES notation for 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate?

The canonical SMILES for 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate is COc1cc(NC(=O)OCCCc2ccc(-c3ccccc3)c(NC(=O)O[C@H]3CN4CCC3CC4)c2)c(Cl)cc1CO.

What is the InChIKey of 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate?

The InChIKey is BLDZTJNYNVHPFX-PMERELPUSA-N. The full InChI is InChI=1S/C32H36ClN3O6/c1-40-29-18-28(26(33)17-24(29)20-37)35-31(38)41-15-5-6-21-9-10-25(22-7-3-2-4-8-22)27(16-21)34-32(39)42-30-19-36-13-11-23(30)12-14-36/h2-4,7-10,16-18,23,30,37H,5-6,11-15,19-20H2,1H3,(H,34,39)(H,35,38)/t30-/m0/s1.

What are the key properties of 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate?

3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate has a molecular weight of 594.11 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate is sourced from PubChem (CID 131744510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).