2-[(15S)-10-(4-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-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase ID: 215608
• Molecular Formular: C33H33N5O5
• Molecular Mass: 579.64562
• Monoisotopic Mass: 579.24816918
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C33H33N5O5/c1-42-22-12-10-21(11-13-22)30-29-25(23-6-2-4-8-26(23)35-29)20-28-32(40)38(33(41)37(28)30)27-9-5-3-7-24(27)31(39)34-14-15-36-16-18-43-19-17-36/h2-13,28,30,35H,14-20H2,1H3,(H,34,39)/t28-,30?/m0/s1
• InChIKey: TYNNXAMDNHTMLY-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(4-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-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-[(15S)-10-(4-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-[2-(morpholin-4-yl)ethyl]benzamide

Database IDs

• PubChem SID: 164271518
• PubChem CID: 16406180

CALCULATED PROPERTIES

• Acid pKa: 12.8924265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5757012
• LogD (pH = 7.4): 3.1363385
• Log P: 3.1512005
• Molar Refractivity: 161.0633 cm^3
• Polarizability: 62.747303 Å^3
• Polar Surface Area: 107.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds