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

C29H30N2O4 — CID 118710395

IUPAC(1R,5R,7R)-3-benzhydryl-N-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C29H30N2O4/c1-2-3-19-30-27(32)25-26-28(33)31(20-29(34-25,35-26)23-17-11-6-12-18-23)24(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,24-26H,2-3,19-20H2,1H3,(H,30,32)/t25-,26-,29+/m1/s1
InChIKeyBXXSYIZZTBLOES-GEBXHLAXSA-N
MW470.57 g/mol
LogP4.17
Rot. Bonds8

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

(1R,5R,7R)-3-benzhydryl-N-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 118710395) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzhydryl-N-butyl-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-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID118710395
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(1R,5R,7R)-3-benzhydryl-N-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C29H30N2O4/c1-2-3-19-30-27(32)25-26-28(33)31(20-29(34-25,35-26)23-17-11-6-12-18-23)24(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,24-26H,2-3,19-20H2,1H3,(H,30,32)/t25-,26-,29+/m1/s1
InChIKeyBXXSYIZZTBLOES-GEBXHLAXSA-N
XLogP4.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-3-benzhydryl-N-butyl-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-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 118710395) is (1R,5R,7R)-3-benzhydryl-N-butyl-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-butyl-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-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCCNC(=O)[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-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is BXXSYIZZTBLOES-GEBXHLAXSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-2-3-19-30-27(32)25-26-28(33)31(20-29(34-25,35-26)23-17-11-6-12-18-23)24(21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18,24-26H,2-3,19-20H2,1H3,(H,30,32)/t25-,26-,29+/m1/s1.
What are the key properties of (1R,5R,7R)-3-benzhydryl-N-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5R,7R)-3-benzhydryl-N-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.17, 8 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-butyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 118710395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).