3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate

C35H46N2O7 — CID 90198473

About 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate

3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 90198473) has the molecular formula C35H46N2O7 and a molecular weight of 606.76 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 90198473
• Molecular Formula: C35H46N2O7
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.33
• IUPAC Name: 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCC2CCC(C(=O)OCCCC3OCCO3)CC2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C35H46N2O7/c38-34(42-19-5-10-32-40-20-21-41-32)28-13-11-25(12-14-28)24-43-30-9-4-8-29(22-30)33(27-6-2-1-3-7-27)36-35(39)44-31-23-37-17-15-26(31)16-18-37/h1-4,6-9,22,25-26,28,31-33H,5,10-21,23-24H2,(H,36,39)/t25?,28?,31-,33?/m0/s1
• InChIKey: GMOQXFUBWYTHRQ-CFPLNGBWSA-N
• XLogP: 5.48
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate?

The IUPAC name of 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate (CID 90198473) is 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate is O=C(NC(c1ccccc1)c1cccc(OCC2CCC(C(=O)OCCCC3OCCO3)CC2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate?

The InChIKey is GMOQXFUBWYTHRQ-CFPLNGBWSA-N. The full InChI is InChI=1S/C35H46N2O7/c38-34(42-19-5-10-32-40-20-21-41-32)28-13-11-25(12-14-28)24-43-30-9-4-8-29(22-30)33(27-6-2-1-3-7-27)36-35(39)44-31-23-37-17-15-26(31)16-18-37/h1-4,6-9,22,25-26,28,31-33H,5,10-21,23-24H2,(H,36,39)/t25?,28?,31-,33?/m0/s1.

What are the key properties of 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate?

3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 606.76 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90198473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).