[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

C39H39N3O6 — CID 141471799

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 141471799) has the molecular formula C39H39N3O6 and a molecular weight of 645.76 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 141471799
• Molecular Formula: C39H39N3O6
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.28
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)NCc3ccc(C4OC=CO4)cc3)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C39H39N3O6/c43-37(40-24-27-9-15-32(16-10-27)38-45-21-22-46-38)31-13-11-28(12-14-31)26-47-34-8-4-7-33(23-34)36(30-5-2-1-3-6-30)41-39(44)48-35-25-42-19-17-29(35)18-20-42/h1-16,21-23,29,35-36,38H,17-20,24-26H2,(H,40,43)(H,41,44)/t35-,36-/m0/s1
• InChIKey: MYXXSFQRKMHBHY-ZPGRZCPFSA-N
• XLogP: 6.62
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 141471799) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)NCc3ccc(C4OC=CO4)cc3)cc2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is MYXXSFQRKMHBHY-ZPGRZCPFSA-N. The full InChI is InChI=1S/C39H39N3O6/c43-37(40-24-27-9-15-32(16-10-27)38-45-21-22-46-38)31-13-11-28(12-14-31)26-47-34-8-4-7-33(23-34)36(30-5-2-1-3-6-30)41-39(44)48-35-25-42-19-17-29(35)18-20-42/h1-16,21-23,29,35-36,38H,17-20,24-26H2,(H,40,43)(H,41,44)/t35-,36-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 645.76 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 141471799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).