cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane

C22H30N2O4 — CID 10452748

IUPACcis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane
SMILESCOc1ccccc1[C@H]1NCCOCCOCCN[C@H]1c1ccccc1OC
InChIInChI=1S/C22H30N2O4/c1-25-19-9-5-3-7-17(19)21-22(18-8-4-6-10-20(18)26-2)24-12-14-28-16-15-27-13-11-23-21/h3-10,21-24H,11-16H2,1-2H3/t21-,22+
InChIKeyBOGXKUHRGUYAFG-SZPZYZBQSA-N
MW386.49 g/mol
LogP2.71
Rot. Bonds4

About cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane

cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane (PubChem CID 10452748) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane.

Molecular Properties

Compound Namecis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane
PubChem CID10452748
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namecis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane
SMILESCOc1ccccc1[C@H]1NCCOCCOCCN[C@H]1c1ccccc1OC
InChIInChI=1S/C22H30N2O4/c1-25-19-9-5-3-7-17(19)21-22(18-8-4-6-10-20(18)26-2)24-12-14-28-16-15-27-13-11-23-21/h3-10,21-24H,11-16H2,1-2H3/t21-,22+
InChIKeyBOGXKUHRGUYAFG-SZPZYZBQSA-N
XLogP2.71
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 92670019
trans-(8R,9R)-8,9-bis(4-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane
CID 10905147
(2R)-2-(2-methoxyphenyl)pyrrolidine
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5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane
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(1R,4aS,8aS)-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
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2-(2-methoxyphenyl)-1-(oxan-4-ylmethyl)piperazine
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Frequently Asked Questions

What is the IUPAC name of cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane?
The IUPAC name of cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane (CID 10452748) is cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane.
What is the SMILES notation for cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane?
The canonical SMILES for cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane is COc1ccccc1[C@H]1NCCOCCOCCN[C@H]1c1ccccc1OC.
What is the InChIKey of cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane?
The InChIKey is BOGXKUHRGUYAFG-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-25-19-9-5-3-7-17(19)21-22(18-8-4-6-10-20(18)26-2)24-12-14-28-16-15-27-13-11-23-21/h3-10,21-24H,11-16H2,1-2H3/t21-,22+.
What are the key properties of cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane?
cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane has a molecular weight of 386.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(8S,9R)-8,9-bis(2-methoxyphenyl)-1,4-dioxa-7,10-diazacyclododecane is sourced from PubChem (CID 10452748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).