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

C33H30N2O4 — CID 46229006

IUPAC(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCC(NC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)c1ccccc1
InChIInChI=1S/C33H30N2O4/c1-23(24-14-6-2-7-15-24)34-31(36)29-30-32(37)35(22-33(38-29,39-30)27-20-12-5-13-21-27)28(25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-21,23,28-30H,22H2,1H3,(H,34,36)/t23?,29-,30-,33+/m1/s1
InChIKeyCPGOITIUCGOHNG-JGPCCUGVSA-N
MW518.61 g/mol
LogP5.13
Rot. Bonds7

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

(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229006) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229006
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCC(NC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)c1ccccc1
InChIInChI=1S/C33H30N2O4/c1-23(24-14-6-2-7-15-24)34-31(36)29-30-32(37)35(22-33(38-29,39-30)27-20-12-5-13-21-27)28(25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-21,23,28-30H,22H2,1H3,(H,34,36)/t23?,29-,30-,33+/m1/s1
InChIKeyCPGOITIUCGOHNG-JGPCCUGVSA-N
XLogP5.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229006) is (1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CC(NC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)c1ccccc1.
What is the InChIKey of (1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is CPGOITIUCGOHNG-JGPCCUGVSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-23(24-14-6-2-7-15-24)34-31(36)29-30-32(37)35(22-33(38-29,39-30)27-20-12-5-13-21-27)28(25-16-8-3-9-17-25)26-18-10-4-11-19-26/h2-21,23,28-30H,22H2,1H3,(H,34,36)/t23?,29-,30-,33+/m1/s1.
What are the key properties of (1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 5.13, 7 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-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).