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

C28H30N2O3 — CID 46229222

IUPAC(1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C28H30N2O3/c1-2-18-29-27(31)26-24-19-30(20-28(32-24,33-26)23-16-10-5-11-17-23)25(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,24-26H,2,18-20H2,1H3,(H,29,31)/t24-,26+,28+/m0/s1
InChIKeyZSJWLYSFECLEED-DKRHUIDYSA-N
MW442.56 g/mol
LogP4.25
Rot. Bonds7

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

(1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229222) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229222
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C28H30N2O3/c1-2-18-29-27(31)26-24-19-30(20-28(32-24,33-26)23-16-10-5-11-17-23)25(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,24-26H,2,18-20H2,1H3,(H,29,31)/t24-,26+,28+/m0/s1
InChIKeyZSJWLYSFECLEED-DKRHUIDYSA-N
XLogP4.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229222) is (1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is ZSJWLYSFECLEED-DKRHUIDYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-2-18-29-27(31)26-24-19-30(20-28(32-24,33-26)23-16-10-5-11-17-23)25(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,24-26H,2,18-20H2,1H3,(H,29,31)/t24-,26+,28+/m0/s1.
What are the key properties of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-benzhydryl-5-phenyl-N-propyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).