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

C32H33N3O6 — CID 46229031

IUPACethyl 4-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2O[C@@]3(c4ccccc4)CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]2O3)CC1
InChIInChI=1S/C32H33N3O6/c1-2-39-31(38)34-20-18-33(19-21-34)29(36)27-28-30(37)35(22-32(40-27,41-28)25-16-10-5-11-17-25)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26-28H,2,18-22H2,1H3/t27-,28-,32+/m1/s1
InChIKeyHRVKDLJFWCDDSR-AUSNRZEJSA-N
MW555.63 g/mol
LogP3.56
Rot. Bonds6

About 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

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 (PubChem CID 46229031) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
PubChem CID46229031
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Nameethyl 4-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2O[C@@]3(c4ccccc4)CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]2O3)CC1
InChIInChI=1S/C32H33N3O6/c1-2-39-31(38)34-20-18-33(19-21-34)29(36)27-28-30(37)35(22-32(40-27,41-28)25-16-10-5-11-17-25)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26-28H,2,18-22H2,1H3/t27-,28-,32+/m1/s1
InChIKeyHRVKDLJFWCDDSR-AUSNRZEJSA-N
XLogP3.56
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCN(C(=O)[C@@H]2O[C@@]3(c4ccccc4)CN(C(c4ccccc4)c4ccccc4)C(=O)[C@@H]2O3)CC1.
What is the InChIKey of 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?
The InChIKey is HRVKDLJFWCDDSR-AUSNRZEJSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-2-39-31(38)34-20-18-33(19-21-34)29(36)27-28-30(37)35(22-32(40-27,41-28)25-16-10-5-11-17-25)26(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,26-28H,2,18-22H2,1H3/t27-,28-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 555.63 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46229031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).