5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

C19H19N5O2 — CID 66887127

IUPAC5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESOn1c(CC2CCOCC2)nc2c1-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C19H19N5O2/c25-24-16(10-12-4-8-26-9-5-12)23-17-14-2-1-6-21-19(14)22-15-11-20-7-3-13(15)18(17)24/h1-3,6-7,11-12,25H,4-5,8-10H2,(H,21,22)
InChIKeyVSEPFCBIKAMGEQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.27
Rot. Bonds2

About 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (PubChem CID 66887127) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Name5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
PubChem CID66887127
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESOn1c(CC2CCOCC2)nc2c1-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C19H19N5O2/c25-24-16(10-12-4-8-26-9-5-12)23-17-14-2-1-6-21-19(14)22-15-11-20-7-3-13(15)18(17)24/h1-3,6-7,11-12,25H,4-5,8-10H2,(H,21,22)
InChIKeyVSEPFCBIKAMGEQ-UHFFFAOYSA-N
XLogP3.27
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The IUPAC name of 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (CID 66887127) is 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.
What is the SMILES notation for 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The canonical SMILES for 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is On1c(CC2CCOCC2)nc2c1-c1ccncc1Nc1ncccc1-2.
What is the InChIKey of 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The InChIKey is VSEPFCBIKAMGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-24-16(10-12-4-8-26-9-5-12)23-17-14-2-1-6-21-19(14)22-15-11-20-7-3-13(15)18(17)24/h1-3,6-7,11-12,25H,4-5,8-10H2,(H,21,22).
What are the key properties of 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene has a molecular weight of 349.39 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is sourced from PubChem (CID 66887127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).