3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(morpholin-4-yl)benzamide

• ChemBase ID: 203171
• Molecular Formular: C25H25N5O4
• Molecular Mass: 459.4971
• Monoisotopic Mass: 459.19065431
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NN3CCOCC3)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NN1CCOCC1
• InChI: InChI=1S/C25H25N5O4/c1-25-21-19(18-7-2-3-8-20(18)26-21)9-10-29(25)24(33)30(23(25)32)17-6-4-5-16(15-17)22(31)27-28-11-13-34-14-12-28/h2-8,15,26H,9-14H2,1H3,(H,27,31)/t25-/m0/s1
• InChIKey: WQSSDVMIAIVONT-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(morpholin-4-yl)benzamide
• IUPAC Traditional name: 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(morpholin-4-yl)benzamide

Database IDs

• PubChem SID: 164259081
• PubChem CID: 6571032

CALCULATED PROPERTIES

• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.008553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5843709
• LogD (pH = 7.4): 1.5843712
• Log P: 1.5843713
• Molar Refractivity: 125.2082 cm^3
• Polarizability: 48.700832 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds