1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate

C38H45N3O6 — CID 163588066

About 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 163588066) has the molecular formula C38H45N3O6 and a molecular weight of 639.79 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 163588066
• Molecular Formula: C38H45N3O6
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.33
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCC2CCN(C(=O)c3ccc(CC4OCCO4)cc3)CC2)c1)OC1CN2CCC1CC2
• InChI: InChI=1S/C38H45N3O6/c42-37(31-11-9-27(10-12-31)23-35-44-21-22-45-35)41-19-13-28(14-20-41)26-46-33-8-4-7-32(24-33)36(30-5-2-1-3-6-30)39-38(43)47-34-25-40-17-15-29(34)16-18-40/h1-12,24,28-29,34-36H,13-23,25-26H2,(H,39,43)/t34?,36-/m0/s1
• InChIKey: GNENDZWFKKAXLO-XTNWEWJCSA-N
• XLogP: 5.44
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate (CID 163588066) is 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(N[C@@H](c1ccccc1)c1cccc(OCC2CCN(C(=O)c3ccc(CC4OCCO4)cc3)CC2)c1)OC1CN2CCC1CC2.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is GNENDZWFKKAXLO-XTNWEWJCSA-N. The full InChI is InChI=1S/C38H45N3O6/c42-37(31-11-9-27(10-12-31)23-35-44-21-22-45-35)41-19-13-28(14-20-41)26-46-33-8-4-7-32(24-33)36(30-5-2-1-3-6-30)39-38(43)47-34-25-40-17-15-29(34)16-18-40/h1-12,24,28-29,34-36H,13-23,25-26H2,(H,39,43)/t34?,36-/m0/s1.

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 639.79 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 163588066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).