7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide

C18H16N2O3 — CID 135478626

IUPAC7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIInChI=1S/C18H16N2O3/c21-16-7-6-13-10-15(20-11-14(13)17(16)22)18(23)19-9-8-12-4-2-1-3-5-12/h1-7,10-11,21-22H,8-9H2,(H,19,23)
InChIKeyCEUNWOFTYKAWDL-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.62
Rot. Bonds4

About 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide

7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide (PubChem CID 135478626) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide
PubChem CID135478626
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIInChI=1S/C18H16N2O3/c21-16-7-6-13-10-15(20-11-14(13)17(16)22)18(23)19-9-8-12-4-2-1-3-5-12/h1-7,10-11,21-22H,8-9H2,(H,19,23)
InChIKeyCEUNWOFTYKAWDL-UHFFFAOYSA-N
XLogP2.62
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide?
The IUPAC name of 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide (CID 135478626) is 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide is O=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1.
What is the InChIKey of 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide?
The InChIKey is CEUNWOFTYKAWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-16-7-6-13-10-15(20-11-14(13)17(16)22)18(23)19-9-8-12-4-2-1-3-5-12/h1-7,10-11,21-22H,8-9H2,(H,19,23).
What are the key properties of 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide?
7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 135478626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).