4-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide

• ChemBase ID: 219856
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCCN1C(=O)[C@H]3N(C1=O)Cc1c(C3)cccc1)c[nH]2
• InChI: InChI=1S/C26H28N4O4/c1-34-20-8-9-22-21(14-20)18(15-28-22)10-11-27-24(31)7-4-12-29-25(32)23-13-17-5-2-3-6-19(17)16-30(23)26(29)33/h2-3,5-6,8-9,14-15,23,28H,4,7,10-13,16H2,1H3,(H,27,31)/t23-/m0/s1
• InChIKey: XXMXYOBBCMXQOS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
• IUPAC Traditional name: 4-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide

Database IDs

• PubChem SID: 164275766
• PubChem CID: 17571737

CALCULATED PROPERTIES

• Acid pKa: 14.896187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.348065
• LogD (pH = 7.4): 2.3480654
• Log P: 2.3480654
• Molar Refractivity: 127.6822 cm^3
• Polarizability: 50.058105 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds