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

C23H27N3O4 — CID 46229197

IUPAC(1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCN(CCN)C(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C23H27N3O4/c1-25(13-12-24)21(27)19-20-22(28)26(15-17-10-6-3-7-11-17)18(23(29-19)30-20)14-16-8-4-2-5-9-16/h2-11,18-20,23H,12-15,24H2,1H3/t18-,19+,20+,23+/m0/s1
InChIKeyUXXPXURVHDXKTL-DZCCDHAISA-N
MW409.49 g/mol
LogP1.17
Rot. Bonds7

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

(1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229197) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229197
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCN(CCN)C(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C23H27N3O4/c1-25(13-12-24)21(27)19-20-22(28)26(15-17-10-6-3-7-11-17)18(23(29-19)30-20)14-16-8-4-2-5-9-16/h2-11,18-20,23H,12-15,24H2,1H3/t18-,19+,20+,23+/m0/s1
InChIKeyUXXPXURVHDXKTL-DZCCDHAISA-N
XLogP1.17
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-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)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229197) is (1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CN(CCN)C(=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)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is UXXPXURVHDXKTL-DZCCDHAISA-N. The full InChI is InChI=1S/C23H27N3O4/c1-25(13-12-24)21(27)19-20-22(28)26(15-17-10-6-3-7-11-17)18(23(29-19)30-20)14-16-8-4-2-5-9-16/h2-11,18-20,23H,12-15,24H2,1H3/t18-,19+,20+,23+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).