5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol

C29H17N3O — CID 89211684

IUPAC5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol
SMILESOc1ccc(-c2ccc3ccc4c(-c5cncnc5)ccc5ccc2c3c54)c2cccnc12
InChIInChI=1S/C29H17N3O/c33-26-12-11-22(25-2-1-13-32-29(25)26)21-8-4-18-5-9-23-20(19-14-30-16-31-15-19)7-3-17-6-10-24(21)28(18)27(17)23/h1-16,33H
InChIKeyFPIAPZXBECZRLD-UHFFFAOYSA-N
MW423.48 g/mol
LogP6.96
Rot. Bonds2

About 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol

5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol (PubChem CID 89211684) has the molecular formula C29H17N3O and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol.

Molecular Properties

Compound Name5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol
PubChem CID89211684
Molecular FormulaC29H17N3O
Molecular Weight423.48 g/mol
Exact Mass423.14
IUPAC Name5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol
SMILESOc1ccc(-c2ccc3ccc4c(-c5cncnc5)ccc5ccc2c3c54)c2cccnc12
InChIInChI=1S/C29H17N3O/c33-26-12-11-22(25-2-1-13-32-29(25)26)21-8-4-18-5-9-23-20(19-14-30-16-31-15-19)7-3-17-6-10-24(21)28(18)27(17)23/h1-16,33H
InChIKeyFPIAPZXBECZRLD-UHFFFAOYSA-N
XLogP6.96
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol?
The IUPAC name of 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol (CID 89211684) is 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol.
What is the SMILES notation for 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol?
The canonical SMILES for 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol is Oc1ccc(-c2ccc3ccc4c(-c5cncnc5)ccc5ccc2c3c54)c2cccnc12.
What is the InChIKey of 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol?
The InChIKey is FPIAPZXBECZRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N3O/c33-26-12-11-22(25-2-1-13-32-29(25)26)21-8-4-18-5-9-23-20(19-14-30-16-31-15-19)7-3-17-6-10-24(21)28(18)27(17)23/h1-16,33H.
What are the key properties of 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol?
5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol has a molecular weight of 423.48 g/mol, XLogP of 6.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-pyrimidin-5-ylpyren-1-yl)quinolin-8-ol is sourced from PubChem (CID 89211684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).