1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate

C26H33N3O4 — CID 118254950

IUPAC1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate
SMILESCNC(=O)c1ccc(Oc2ccc(C(C)(C)NC(=O)OC3CCN4CCC3CC4)cc2)cc1
InChIInChI=1S/C26H33N3O4/c1-26(2,28-25(31)33-23-14-17-29-15-12-18(23)13-16-29)20-6-10-22(11-7-20)32-21-8-4-19(5-9-21)24(30)27-3/h4-11,18,23H,12-17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyUIXHHAPSOMKVQU-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.28
Rot. Bonds6

About 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate

1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate (PubChem CID 118254950) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate
PubChem CID118254950
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate
SMILESCNC(=O)c1ccc(Oc2ccc(C(C)(C)NC(=O)OC3CCN4CCC3CC4)cc2)cc1
InChIInChI=1S/C26H33N3O4/c1-26(2,28-25(31)33-23-14-17-29-15-12-18(23)13-16-29)20-6-10-22(11-7-20)32-21-8-4-19(5-9-21)24(30)27-3/h4-11,18,23H,12-17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyUIXHHAPSOMKVQU-UHFFFAOYSA-N
XLogP4.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate?
The IUPAC name of 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate (CID 118254950) is 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate?
The canonical SMILES for 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate is CNC(=O)c1ccc(Oc2ccc(C(C)(C)NC(=O)OC3CCN4CCC3CC4)cc2)cc1.
What is the InChIKey of 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate?
The InChIKey is UIXHHAPSOMKVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2,28-25(31)33-23-14-17-29-15-12-18(23)13-16-29)20-6-10-22(11-7-20)32-21-8-4-19(5-9-21)24(30)27-3/h4-11,18,23H,12-17H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate?
1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[4-[4-(methylcarbamoyl)phenoxy]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 118254950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).