1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide

C17H11N3O3 — CID 141186454

IUPAC1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide
SMILESN#Cc1nc(C(N)=O)c(O)c2c(Oc3ccccc3)cccc12
InChIInChI=1S/C17H11N3O3/c18-9-12-11-7-4-8-13(23-10-5-2-1-3-6-10)14(11)16(21)15(20-12)17(19)22/h1-8,21H,(H2,19,22)
InChIKeyDONINRXENBAKRJ-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.70
Rot. Bonds3

About 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide

1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide (PubChem CID 141186454) has the molecular formula C17H11N3O3 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide
PubChem CID141186454
Molecular FormulaC17H11N3O3
Molecular Weight305.29 g/mol
Exact Mass305.08
IUPAC Name1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide
SMILESN#Cc1nc(C(N)=O)c(O)c2c(Oc3ccccc3)cccc12
InChIInChI=1S/C17H11N3O3/c18-9-12-11-7-4-8-13(23-10-5-2-1-3-6-10)14(11)16(21)15(20-12)17(19)22/h1-8,21H,(H2,19,22)
InChIKeyDONINRXENBAKRJ-UHFFFAOYSA-N
XLogP2.70
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide?
The IUPAC name of 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide (CID 141186454) is 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide.
What is the SMILES notation for 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide?
The canonical SMILES for 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide is N#Cc1nc(C(N)=O)c(O)c2c(Oc3ccccc3)cccc12.
What is the InChIKey of 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide?
The InChIKey is DONINRXENBAKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3/c18-9-12-11-7-4-8-13(23-10-5-2-1-3-6-10)14(11)16(21)15(20-12)17(19)22/h1-8,21H,(H2,19,22).
What are the key properties of 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide?
1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide has a molecular weight of 305.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 141186454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).