13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

C16H28N2O4 — CID 5248582

IUPAC13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC1=CC(CN2CCOCCOCCOCCOCC2)=CCN1
InChIInChI=1S/C16H28N2O4/c1-3-17-4-2-16(1)15-18-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18/h1-3,17H,4-15H2
InChIKeyCUPFCQRVKPPNJT-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.41
Rot. Bonds2

About 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 5248582) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID5248582
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC1=CC(CN2CCOCCOCCOCCOCC2)=CCN1
InChIInChI=1S/C16H28N2O4/c1-3-17-4-2-16(1)15-18-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18/h1-3,17H,4-15H2
InChIKeyCUPFCQRVKPPNJT-UHFFFAOYSA-N
XLogP0.41
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 5248582) is 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is C1=CC(CN2CCOCCOCCOCCOCC2)=CCN1.
What is the InChIKey of 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is CUPFCQRVKPPNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-3-17-4-2-16(1)15-18-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18/h1-3,17H,4-15H2.
What are the key properties of 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 312.41 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,2-dihydropyridin-4-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 5248582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).