4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol

C21H19N5O4 — CID 100917779

IUPAC4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol
SMILESOC1COc2ccccc2/N=N/C(=C2C=CN(O)C=C2)/N=N/c2ccccc2OC1
InChIInChI=1S/C21H19N5O4/c27-16-13-29-19-7-3-1-5-17(19)22-24-21(15-9-11-26(28)12-10-15)25-23-18-6-2-4-8-20(18)30-14-16/h1-12,16,27-28H,13-14H2/b24-22+,25-23+
InChIKeyMOKUTFUNIQAKCQ-BQASJOSNSA-N
MW405.41 g/mol
LogP4.63
Rot. Bonds

About 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol

4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol (PubChem CID 100917779) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol.

Molecular Properties

Compound Name4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol
PubChem CID100917779
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol
SMILESOC1COc2ccccc2/N=N/C(=C2C=CN(O)C=C2)/N=N/c2ccccc2OC1
InChIInChI=1S/C21H19N5O4/c27-16-13-29-19-7-3-1-5-17(19)22-24-21(15-9-11-26(28)12-10-15)25-23-18-6-2-4-8-20(18)30-14-16/h1-12,16,27-28H,13-14H2/b24-22+,25-23+
InChIKeyMOKUTFUNIQAKCQ-BQASJOSNSA-N
XLogP4.63
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol?
The IUPAC name of 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol (CID 100917779) is 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol.
What is the SMILES notation for 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol?
The canonical SMILES for 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol is OC1COc2ccccc2/N=N/C(=C2C=CN(O)C=C2)/N=N/c2ccccc2OC1.
What is the InChIKey of 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol?
The InChIKey is MOKUTFUNIQAKCQ-BQASJOSNSA-N. The full InChI is InChI=1S/C21H19N5O4/c27-16-13-29-19-7-3-1-5-17(19)22-24-21(15-9-11-26(28)12-10-15)25-23-18-6-2-4-8-20(18)30-14-16/h1-12,16,27-28H,13-14H2/b24-22+,25-23+.
What are the key properties of 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol?
4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol has a molecular weight of 405.41 g/mol, XLogP of 4.63, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-4-pyridinylidene)-13,17-dioxa-2,3,5,6-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,5,7,9,11,18,20-octaen-15-ol is sourced from PubChem (CID 100917779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).