(3S)-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 220408
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N1[C@@H](Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C23H21N3O5/c27-21(26-12-15-5-2-1-4-14(15)10-19(26)23(29)30)13-31-16-7-8-18-17(11-16)22(28)25-9-3-6-20(25)24-18/h1-2,4-5,7-8,11,19H,3,6,9-10,12-13H2,(H,29,30)/t19-/m0/s1
• InChIKey: INVAINQMJKQVPC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164276318
• PubChem CID: 17572220

CALCULATED PROPERTIES

• Acid pKa: 2.9726133
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.38700032
• LogD (pH = 7.4): -1.7415088
• Log P: 0.67679685
• Molar Refractivity: 113.0974 cm^3
• Polarizability: 42.14103 Å^3
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds