(1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

C26H31N3O5 — CID 46229167

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C26H31N3O5/c30-16-15-27-11-13-28(14-12-27)24(31)22-23-25(32)29(18-20-9-5-2-6-10-20)21(26(33-22)34-23)17-19-7-3-1-4-8-19/h1-10,21-23,26,30H,11-18H2/t21-,22+,23+,26+/m0/s1
InChIKeyVCNZRFQBGNZKPN-NZCWTCFWSA-N
MW465.55 g/mol
LogP0.89
Rot. Bonds7

About (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

(1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (PubChem CID 46229167) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
PubChem CID46229167
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C26H31N3O5/c30-16-15-27-11-13-28(14-12-27)24(31)22-23-25(32)29(18-20-9-5-2-6-10-20)21(26(33-22)34-23)17-19-7-3-1-4-8-19/h1-10,21-23,26,30H,11-18H2/t21-,22+,23+,26+/m0/s1
InChIKeyVCNZRFQBGNZKPN-NZCWTCFWSA-N
XLogP0.89
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-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,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (CID 46229167) is (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is O=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CCN(CCO)CC1.
What is the InChIKey of (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The InChIKey is VCNZRFQBGNZKPN-NZCWTCFWSA-N. The full InChI is InChI=1S/C26H31N3O5/c30-16-15-27-11-13-28(14-12-27)24(31)22-23-25(32)29(18-20-9-5-2-6-10-20)21(26(33-22)34-23)17-19-7-3-1-4-8-19/h1-10,21-23,26,30H,11-18H2/t21-,22+,23+,26+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
(1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one has a molecular weight of 465.55 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-3,4-dibenzyl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 46229167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).