(1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C31H32N2O4 — CID 46229005

IUPAC(1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C31H32N2O4/c34-29(32-25-19-11-4-12-20-25)27-28-30(35)33(21-31(36-27,37-28)24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-3,5-10,13-18,25-28H,4,11-12,19-21H2,(H,32,34)/t27-,28-,31+/m1/s1
InChIKeyAPQIQXLLNBLHCT-WUNLWTINSA-N
MW496.61 g/mol
LogP4.70
Rot. Bonds6

About (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229005) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229005
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name(1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NC1CCCCC1)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C31H32N2O4/c34-29(32-25-19-11-4-12-20-25)27-28-30(35)33(21-31(36-27,37-28)24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-3,5-10,13-18,25-28H,4,11-12,19-21H2,(H,32,34)/t27-,28-,31+/m1/s1
InChIKeyAPQIQXLLNBLHCT-WUNLWTINSA-N
XLogP4.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-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,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229005) is (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is O=C(NC1CCCCC1)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is APQIQXLLNBLHCT-WUNLWTINSA-N. The full InChI is InChI=1S/C31H32N2O4/c34-29(32-25-19-11-4-12-20-25)27-28-30(35)33(21-31(36-27,37-28)24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-3,5-10,13-18,25-28H,4,11-12,19-21H2,(H,32,34)/t27-,28-,31+/m1/s1.
What are the key properties of (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).