(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

C31H33N3O5 — CID 46229032

IUPAC(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
SMILESO=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)N1CCN(CCO)CC1
InChIInChI=1S/C31H33N3O5/c35-21-20-32-16-18-33(19-17-32)29(36)27-28-30(37)34(22-31(38-27,39-28)25-14-8-3-9-15-25)26(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-15,26-28,35H,16-22H2/t27-,28-,31+/m1/s1
InChIKeySKTLHBGMDPAOPZ-WUNLWTINSA-N
MW527.62 g/mol
LogP2.39
Rot. Bonds7

About (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

(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 (PubChem CID 46229032) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46229032
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name(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
SMILESO=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)N1CCN(CCO)CC1
InChIInChI=1S/C31H33N3O5/c35-21-20-32-16-18-33(19-17-32)29(36)27-28-30(37)34(22-31(38-27,39-28)25-14-8-3-9-15-25)26(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-15,26-28,35H,16-22H2/t27-,28-,31+/m1/s1
InChIKeySKTLHBGMDPAOPZ-WUNLWTINSA-N
XLogP2.39
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C([C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C(=O)[C@@H]1O2)N1CCN(CCO)CC1.
What is the InChIKey of (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?
The InChIKey is SKTLHBGMDPAOPZ-WUNLWTINSA-N. The full InChI is InChI=1S/C31H33N3O5/c35-21-20-32-16-18-33(19-17-32)29(36)27-28-30(37)34(22-31(38-27,39-28)25-14-8-3-9-15-25)26(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-15,26-28,35H,16-22H2/t27-,28-,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.62 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46229032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).