4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane

C46H58N2O4 — CID 72568901

IUPAC4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane
SMILESc1ccc(C2CC(OCCN3CCOCCN(CCOC4CC(c5ccccc5)C(c5ccccc5)C4)CCOCC3)CC2c2ccccc2)cc1
InChIInChI=1S/C46H58N2O4/c1-5-13-37(14-6-1)43-33-41(34-44(43)38-15-7-2-8-16-38)51-31-25-47-21-27-49-29-23-48(24-30-50-28-22-47)26-32-52-42-35-45(39-17-9-3-10-18-39)46(36-42)40-19-11-4-12-20-40/h1-20,41-46H,21-36H2
InChIKeyDEXRTGINENOTGO-UHFFFAOYSA-N
MW702.98 g/mol
LogP8.13
Rot. Bonds12

About 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane

4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane (PubChem CID 72568901) has the molecular formula C46H58N2O4 and a molecular weight of 702.98 g/mol. Its IUPAC name is 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane.

Molecular Properties

Compound Name4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane
PubChem CID72568901
Molecular FormulaC46H58N2O4
Molecular Weight702.98 g/mol
Exact Mass702.44
IUPAC Name4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane
SMILESc1ccc(C2CC(OCCN3CCOCCN(CCOC4CC(c5ccccc5)C(c5ccccc5)C4)CCOCC3)CC2c2ccccc2)cc1
InChIInChI=1S/C46H58N2O4/c1-5-13-37(14-6-1)43-33-41(34-44(43)38-15-7-2-8-16-38)51-31-25-47-21-27-49-29-23-48(24-30-50-28-22-47)26-32-52-42-35-45(39-17-9-3-10-18-39)46(36-42)40-19-11-4-12-20-40/h1-20,41-46H,21-36H2
InChIKeyDEXRTGINENOTGO-UHFFFAOYSA-N
XLogP8.13
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane with MolForge

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Related Compounds

4-[2-(1,2,3,4-tetrahydroquinolin-3-yloxy)ethyl]morpholine
CID 107387425
methane;4-(2-phenylethyl)morpholine
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N-(2-morpholin-4-ylethyl)-2-phenylcyclohexan-1-amine
CID 43764210
4-[2-(1,4-dihydronaphthalen-1-yloxy)ethyl]morpholine
CID 173045505
1-(3-morpholin-4-ylpropyl)-2-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558587
4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]morpholine
CID 803266
2-morpholin-4-ylethyl 2-iodo-2-phenylacetate
CID 162508627
N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxo-2-(2-phenylcyclopropyl)acetamide
CID 67091404
4-[2-(4-propan-2-ylcyclohexyl)oxyethyl]morpholine
CID 71234494
1-(2-methoxyethyl)-4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine
CID 149331751
2-(3-morpholin-4-ylpropyl)-1-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046104
2-morpholin-4-ylethyl 2-phenylacetate
CID 797103

Frequently Asked Questions

What is the IUPAC name of 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane?
The IUPAC name of 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane (CID 72568901) is 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane.
What is the SMILES notation for 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane?
The canonical SMILES for 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane is c1ccc(C2CC(OCCN3CCOCCN(CCOC4CC(c5ccccc5)C(c5ccccc5)C4)CCOCC3)CC2c2ccccc2)cc1.
What is the InChIKey of 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane?
The InChIKey is DEXRTGINENOTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N2O4/c1-5-13-37(14-6-1)43-33-41(34-44(43)38-15-7-2-8-16-38)51-31-25-47-21-27-49-29-23-48(24-30-50-28-22-47)26-32-52-42-35-45(39-17-9-3-10-18-39)46(36-42)40-19-11-4-12-20-40/h1-20,41-46H,21-36H2.
What are the key properties of 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane?
4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane has a molecular weight of 702.98 g/mol, XLogP of 8.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis[2-(3,4-diphenylcyclopentyl)oxyethyl]-1,7-dioxa-4,10-diazacyclododecane is sourced from PubChem (CID 72568901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).