17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene

C28H32N4O2 — CID 101496030

IUPAC17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene
SMILESC1=N\CCCN(Cc2ccccn2)CCC/N=C/c2ccccc2OCCOc2ccccc2/1
InChIInChI=1S/C28H32N4O2/c1-3-12-27-24(9-1)21-29-14-7-17-32(23-26-11-5-6-16-31-26)18-8-15-30-22-25-10-2-4-13-28(25)34-20-19-33-27/h1-6,9-13,16,21-22H,7-8,14-15,17-20,23H2/b29-21-,30-22+
InChIKeyFJPIRHJCAYHHNJ-DWVPNOFWSA-N
MW456.59 g/mol
LogP4.67
Rot. Bonds2

About 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene

17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene (PubChem CID 101496030) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene.

Molecular Properties

Compound Name17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene
PubChem CID101496030
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene
SMILESC1=N\CCCN(Cc2ccccn2)CCC/N=C/c2ccccc2OCCOc2ccccc2/1
InChIInChI=1S/C28H32N4O2/c1-3-12-27-24(9-1)21-29-14-7-17-32(23-26-11-5-6-16-31-26)18-8-15-30-22-25-10-2-4-13-28(25)34-20-19-33-27/h1-6,9-13,16,21-22H,7-8,14-15,17-20,23H2/b29-21-,30-22+
InChIKeyFJPIRHJCAYHHNJ-DWVPNOFWSA-N
XLogP4.67
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene?
The IUPAC name of 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene (CID 101496030) is 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene.
What is the SMILES notation for 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene?
The canonical SMILES for 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene is C1=N\CCCN(Cc2ccccn2)CCC/N=C/c2ccccc2OCCOc2ccccc2/1.
What is the InChIKey of 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene?
The InChIKey is FJPIRHJCAYHHNJ-DWVPNOFWSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-3-12-27-24(9-1)21-29-14-7-17-32(23-26-11-5-6-16-31-26)18-8-15-30-22-25-10-2-4-13-28(25)34-20-19-33-27/h1-6,9-13,16,21-22H,7-8,14-15,17-20,23H2/b29-21-,30-22+.
What are the key properties of 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene?
17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene has a molecular weight of 456.59 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(pyridin-2-ylmethyl)-2,5-dioxa-13,17,21-triazatricyclo[21.4.0.06,11]heptacosa-1(27),6,8,10,12,21,23,25-octaene is sourced from PubChem (CID 101496030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).