N-(3-methoxypropyl)-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 211056
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCCOC)cccc1
• Canonical SMILES: COCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C25H26N4O4/c1-15-22-18(16-8-3-5-10-19(16)27-22)14-21-24(31)29(25(32)28(15)21)20-11-6-4-9-17(20)23(30)26-12-7-13-33-2/h3-6,8-11,15,21,27H,7,12-14H2,1-2H3,(H,26,30)/t15?,21-/m0/s1
• InChIKey: PEEIQSSZPLVYRT-FXMQYSIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: N-(3-methoxypropyl)-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

Database IDs

• PubChem SID: 164266966
• PubChem CID: 16403633

CALCULATED PROPERTIES

• Acid pKa: 12.918002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1540465
• LogD (pH = 7.4): 2.1540453
• Log P: 2.1540468
• Molar Refractivity: 123.5514 cm^3
• Polarizability: 48.001522 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds