[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone

C30H32N2O3 — CID 46229225

IUPAC[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2)N1CCCCC1
InChIInChI=1S/C30H32N2O3/c33-29(31-19-11-4-12-20-31)28-26-21-32(22-30(34-26,35-28)25-17-9-3-10-18-25)27(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-3,5-10,13-18,26-28H,4,11-12,19-22H2/t26-,28+,30+/m0/s1
InChIKeySXPSGJZAAXWYKS-CVXIRMMQSA-N
MW468.60 g/mol
LogP4.74
Rot. Bonds5

About [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone

[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone (PubChem CID 46229225) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone
PubChem CID46229225
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2)N1CCCCC1
InChIInChI=1S/C30H32N2O3/c33-29(31-19-11-4-12-20-31)28-26-21-32(22-30(34-26,35-28)25-17-9-3-10-18-25)27(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-3,5-10,13-18,26-28H,4,11-12,19-22H2/t26-,28+,30+/m0/s1
InChIKeySXPSGJZAAXWYKS-CVXIRMMQSA-N
XLogP4.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone (CID 46229225) is [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone is O=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2)N1CCCCC1.
What is the InChIKey of [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone?
The InChIKey is SXPSGJZAAXWYKS-CVXIRMMQSA-N. The full InChI is InChI=1S/C30H32N2O3/c33-29(31-19-11-4-12-20-31)28-26-21-32(22-30(34-26,35-28)25-17-9-3-10-18-25)27(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-3,5-10,13-18,26-28H,4,11-12,19-22H2/t26-,28+,30+/m0/s1.
What are the key properties of [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone?
[(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone has a molecular weight of 468.60 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7R)-3-benzhydryl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 46229225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).