4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid

C23H28N2O5 — CID 142617323

IUPAC4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid
SMILESCOc1cc(C)c(/N=C/C2CC3=C(CCC=C3)CN2C=O)cc1OCCCC(=O)O
InChIInChI=1S/C23H28N2O5/c1-16-10-21(29-2)22(30-9-5-8-23(27)28)12-20(16)24-13-19-11-17-6-3-4-7-18(17)14-25(19)15-26/h3,6,10,12-13,15,19H,4-5,7-9,11,14H2,1-2H3,(H,27,28)/b24-13+
InChIKeyOLZHEVNIMISKMO-ZMOGYAJESA-N
MW412.49 g/mol
LogP3.83
Rot. Bonds9

About 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid

4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid (PubChem CID 142617323) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid
PubChem CID142617323
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid
SMILESCOc1cc(C)c(/N=C/C2CC3=C(CCC=C3)CN2C=O)cc1OCCCC(=O)O
InChIInChI=1S/C23H28N2O5/c1-16-10-21(29-2)22(30-9-5-8-23(27)28)12-20(16)24-13-19-11-17-6-3-4-7-18(17)14-25(19)15-26/h3,6,10,12-13,15,19H,4-5,7-9,11,14H2,1-2H3,(H,27,28)/b24-13+
InChIKeyOLZHEVNIMISKMO-ZMOGYAJESA-N
XLogP3.83
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid?
The IUPAC name of 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid (CID 142617323) is 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid is COc1cc(C)c(/N=C/C2CC3=C(CCC=C3)CN2C=O)cc1OCCCC(=O)O.
What is the InChIKey of 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid?
The InChIKey is OLZHEVNIMISKMO-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16-10-21(29-2)22(30-9-5-8-23(27)28)12-20(16)24-13-19-11-17-6-3-4-7-18(17)14-25(19)15-26/h3,6,10,12-13,15,19H,4-5,7-9,11,14H2,1-2H3,(H,27,28)/b24-13+.
What are the key properties of 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid?
4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid has a molecular weight of 412.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid is sourced from PubChem (CID 142617323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).