3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one

C19H18N2O5 — CID 135875605

IUPAC3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]c(O)c(/C=N/Cc3ccc(OC)c(O)c3)c2c1
InChIInChI=1S/C19H18N2O5/c1-25-12-4-5-13-14(8-12)15(19(24)21-18(13)23)10-20-9-11-3-6-17(26-2)16(22)7-11/h3-8,10,22H,9H2,1-2H3,(H2,21,23,24)/b20-10+
InChIKeyGGYDJNHAXDHSOW-KEBDBYFISA-N
MW354.36 g/mol
LogP2.58
Rot. Bonds5

About 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one

3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one (PubChem CID 135875605) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one
PubChem CID135875605
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]c(O)c(/C=N/Cc3ccc(OC)c(O)c3)c2c1
InChIInChI=1S/C19H18N2O5/c1-25-12-4-5-13-14(8-12)15(19(24)21-18(13)23)10-20-9-11-3-6-17(26-2)16(22)7-11/h3-8,10,22H,9H2,1-2H3,(H2,21,23,24)/b20-10+
InChIKeyGGYDJNHAXDHSOW-KEBDBYFISA-N
XLogP2.58
TPSA104.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one (CID 135875605) is 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one is COc1ccc2c(=O)[nH]c(O)c(/C=N/Cc3ccc(OC)c(O)c3)c2c1.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one?
The InChIKey is GGYDJNHAXDHSOW-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N2O5/c1-25-12-4-5-13-14(8-12)15(19(24)21-18(13)23)10-20-9-11-3-6-17(26-2)16(22)7-11/h3-8,10,22H,9H2,1-2H3,(H2,21,23,24)/b20-10+.
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 354.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135875605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).