(3S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 217762
• Molecular Formular: C22H21N3O7
• Molecular Mass: 439.41804
• Monoisotopic Mass: 439.13795003
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N1[C@@H](Cc2c(C1)cc(c(c2)OC)OC)C(=O)O
• Canonical SMILES: COc1cc2C[C@@H](C(=O)O)N(Cc2cc1OC)C(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H21N3O7/c1-31-17-8-12-7-16(21(28)29)24(10-13(12)9-18(17)32-2)19(26)11-25-20(27)14-5-3-4-6-15(14)23-22(25)30/h3-6,8-9,16H,7,10-11H2,1-2H3,(H,23,30)(H,28,29)/t16-/m0/s1
• InChIKey: RVHDHUPSFAAQNR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164273672
• PubChem CID: 16407758

CALCULATED PROPERTIES

• Acid pKa: 3.1537924
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.4426015
• LogD (pH = 7.4): -1.5752897
• Log P: 1.8779751
• Molar Refractivity: 113.0515 cm^3
• Polarizability: 42.284813 Å^3
• Polar Surface Area: 125.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds