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

• ChemBase ID: 212672
• Molecular Formular: C31H30N4O5
• Molecular Mass: 538.5937
• Monoisotopic Mass: 538.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCOC)cccc1
• Canonical SMILES: COCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H30N4O5/c1-39-16-8-15-32-29(36)22-12-4-6-14-25(22)35-30(37)26-18-23-21-11-3-5-13-24(21)33-27(23)28(34(26)31(35)38)19-9-7-10-20(17-19)40-2/h3-7,9-14,17,26,28,33H,8,15-16,18H2,1-2H3,(H,32,36)/t26-,28?/m0/s1
• InChIKey: FYIFDUPGJJAEHD-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-methoxyphenyl)-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]-N-(3-methoxypropyl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-methoxyphenyl)-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]-N-(3-methoxypropyl)benzamide

Database IDs

• PubChem SID: 164268582
• PubChem CID: 16404591

CALCULATED PROPERTIES

• Acid pKa: 12.893425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3640406
• LogD (pH = 7.4): 3.3640392
• Log P: 3.3640406
• Molar Refractivity: 149.8786 cm^3
• Polarizability: 58.26536 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds