N-(2-methoxyethyl)-4-[(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]benzamide

• ChemBase ID: 211394
• Molecular Formular: C30H28N4O5
• Molecular Mass: 524.56712
• Monoisotopic Mass: 524.20597002
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H28N4O5/c1-38-15-14-31-28(35)18-10-12-20(13-11-18)33-29(36)25-17-23-22-8-3-4-9-24(22)32-26(23)27(34(25)30(33)37)19-6-5-7-21(16-19)39-2/h3-13,16,25,27,32H,14-15,17H2,1-2H3,(H,31,35)/t25-,27?/m0/s1
• InChIKey: QRPQKCQDVGUMRF-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-[(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]benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-4-[(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]benzamide

Database IDs

• PubChem SID: 164267304
• PubChem CID: 16403841

CALCULATED PROPERTIES

• Acid pKa: 12.915612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3040807
• LogD (pH = 7.4): 3.3040795
• Log P: 3.304081
• Molar Refractivity: 145.0132 cm^3
• Polarizability: 56.422264 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds