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

C28H26N2O3 — CID 46229223

IUPAC(1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESC#CCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C28H26N2O3/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/h1,3-17,24-26H,18-20H2,(H,29,31)/t24-,26+,28+/m0/s1
InChIKeyRIFMVMWRRDKWID-DKRHUIDYSA-N
MW438.53 g/mol
LogP3.48
Rot. Bonds6

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

(1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229223) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is (1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229223
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name(1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESC#CCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C28H26N2O3/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/h1,3-17,24-26H,18-20H2,(H,29,31)/t24-,26+,28+/m0/s1
InChIKeyRIFMVMWRRDKWID-DKRHUIDYSA-N
XLogP3.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229122
(1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229123
(1R,4S,5R,7R)-3,4-dibenzyl-N-cyclohexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229169
(1R,5R,6R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenyl-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228966
(1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229004
(1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229005
(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
(1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 46229030
ethyl 4-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
CID 46229031
(1R,5R,7R)-3-benzhydryl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 46229032
ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
CID 46229033
(1R,4S,5R,7R)-3,4-dibenzyl-N-hexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229124

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229223) is (1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-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-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is C#CCNC(=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-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is RIFMVMWRRDKWID-DKRHUIDYSA-N. The full InChI is InChI=1S/C28H26N2O3/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/h1,3-17,24-26H,18-20H2,(H,29,31)/t24-,26+,28+/m0/s1.
What are the key properties of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1S,5S,7R)-3-benzhydryl-5-phenyl-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 3.48, 6 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-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).