(2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid

C19H28N2O4 — CID 135816579

IUPAC(2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid
SMILESCOc1cc2c(cc1OC)/C(=N/[C@H](CC(C)C)C(=O)O)NC(C)(C)C2
InChIInChI=1S/C19H28N2O4/c1-11(2)7-14(18(22)23)20-17-13-9-16(25-6)15(24-5)8-12(13)10-19(3,4)21-17/h8-9,11,14H,7,10H2,1-6H3,(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyPQBUFHHDBFQNTC-CQSZACIVSA-N
MW348.44 g/mol
LogP2.87
Rot. Bonds6

About (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid

(2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid (PubChem CID 135816579) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid
PubChem CID135816579
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid
SMILESCOc1cc2c(cc1OC)/C(=N/[C@H](CC(C)C)C(=O)O)NC(C)(C)C2
InChIInChI=1S/C19H28N2O4/c1-11(2)7-14(18(22)23)20-17-13-9-16(25-6)15(24-5)8-12(13)10-19(3,4)21-17/h8-9,11,14H,7,10H2,1-6H3,(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyPQBUFHHDBFQNTC-CQSZACIVSA-N
XLogP2.87
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid (CID 135816579) is (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid is COc1cc2c(cc1OC)/C(=N/[C@H](CC(C)C)C(=O)O)NC(C)(C)C2.
What is the InChIKey of (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid?
The InChIKey is PQBUFHHDBFQNTC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-11(2)7-14(18(22)23)20-17-13-9-16(25-6)15(24-5)8-12(13)10-19(3,4)21-17/h8-9,11,14H,7,10H2,1-6H3,(H,20,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid?
(2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid has a molecular weight of 348.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylpentanoic acid is sourced from PubChem (CID 135816579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).