3-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(3-methylbutyl)propanamide

• ChemBase ID: 220243
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCCC(C)C
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)NCCC(C)C
• InChI: InChI=1S/C21H29N3O5/c1-13(2)5-7-22-19(25)6-8-23-20(26)16-9-14-10-17(28-3)18(29-4)11-15(14)12-24(16)21(23)27/h10-11,13,16H,5-9,12H2,1-4H3,(H,22,25)/t16-/m0/s1
• InChIKey: TXQPWLWAFMXYBB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(3-methylbutyl)propanamide
• IUPAC Traditional name: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(3-methylbutyl)propanamide

Database IDs

• PubChem SID: 164276153
• PubChem CID: 17572066

CALCULATED PROPERTIES

• Acid pKa: 14.887276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4007546
• LogD (pH = 7.4): 1.4007547
• Log P: 1.4007547
• Molar Refractivity: 107.3585 cm^3
• Polarizability: 41.522335 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds