(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C23H26N2O4 — CID 46229168

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-2-13-24-21(26)19-20-22(27)25(15-17-11-7-4-8-12-17)18(23(28-19)29-20)14-16-9-5-3-6-10-16/h3-12,18-20,23H,2,13-15H2,1H3,(H,24,26)/t18-,19+,20+,23+/m0/s1
InChIKeyXUMLTMSJLSGHRV-DZCCDHAISA-N
MW394.47 g/mol
LogP2.28
Rot. Bonds7

About (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229168) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229168
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-2-13-24-21(26)19-20-22(27)25(15-17-11-7-4-8-12-17)18(23(28-19)29-20)14-16-9-5-3-6-10-16/h3-12,18-20,23H,2,13-15H2,1H3,(H,24,26)/t18-,19+,20+,23+/m0/s1
InChIKeyXUMLTMSJLSGHRV-DZCCDHAISA-N
XLogP2.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229168) is (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1.
What is the InChIKey of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is XUMLTMSJLSGHRV-DZCCDHAISA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-13-24-21(26)19-20-22(27)25(15-17-11-7-4-8-12-17)18(23(28-19)29-20)14-16-9-5-3-6-10-16/h3-12,18-20,23H,2,13-15H2,1H3,(H,24,26)/t18-,19+,20+,23+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).