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

C26H32N2O4 — CID 46229124

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C26H32N2O4/c1-2-3-4-11-16-27-24(29)22-23-25(30)28(18-20-14-9-6-10-15-20)21(26(31-22)32-23)17-19-12-7-5-8-13-19/h5-10,12-15,21-23,26H,2-4,11,16-18H2,1H3,(H,27,29)/t21-,22+,23+,26+/m0/s1
InChIKeyLFBKNVJTKAKCNI-NZCWTCFWSA-N
MW436.55 g/mol
LogP3.45
Rot. Bonds10

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

(1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229124) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229124
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C26H32N2O4/c1-2-3-4-11-16-27-24(29)22-23-25(30)28(18-20-14-9-6-10-15-20)21(26(31-22)32-23)17-19-12-7-5-8-13-19/h5-10,12-15,21-23,26H,2-4,11,16-18H2,1H3,(H,27,29)/t21-,22+,23+,26+/m0/s1
InChIKeyLFBKNVJTKAKCNI-NZCWTCFWSA-N
XLogP3.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-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)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229124) is (1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCCCCNC(=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-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is LFBKNVJTKAKCNI-NZCWTCFWSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-2-3-4-11-16-27-24(29)22-23-25(30)28(18-20-14-9-6-10-15-20)21(26(31-22)32-23)17-19-12-7-5-8-13-19/h5-10,12-15,21-23,26H,2-4,11,16-18H2,1H3,(H,27,29)/t21-,22+,23+,26+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 436.55 g/mol, XLogP of 3.45, 10 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-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).