[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C39H41N3O6 — CID 90200762

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90200762) has the molecular formula C39H41N3O6 and a molecular weight of 647.77 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90200762
• Molecular Formula: C39H41N3O6
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.30
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(NCc1ccc(C2OCCO2)cc1)c1ccc(COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)cc1
• InChI: InChI=1S/C39H41N3O6/c43-37(40-24-27-9-15-32(16-10-27)38-46-21-22-47-38)31-13-11-28(12-14-31)26-48-34-8-4-7-33(23-34)36(30-5-2-1-3-6-30)42(39(44)45)35-25-41-19-17-29(35)18-20-41/h1-16,23,29,35-36,38H,17-22,24-26H2,(H,40,43)(H,44,45)/t35-,36?/m0/s1
• InChIKey: NULLJBBBLVKTNO-TYIYNAFKSA-N
• XLogP: 6.40
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90200762) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is O=C(NCc1ccc(C2OCCO2)cc1)c1ccc(COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)cc1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is NULLJBBBLVKTNO-TYIYNAFKSA-N. The full InChI is InChI=1S/C39H41N3O6/c43-37(40-24-27-9-15-32(16-10-27)38-46-21-22-47-38)31-13-11-28(12-14-31)26-48-34-8-4-7-33(23-34)36(30-5-2-1-3-6-30)42(39(44)45)35-25-41-19-17-29(35)18-20-41/h1-16,23,29,35-36,38H,17-22,24-26H2,(H,40,43)(H,44,45)/t35-,36?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 647.77 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90200762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).