N-[3-(dimethylamino)propyl]-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]benzamide

• ChemBase ID: 202609
• Molecular Formular: C26H29N5O3
• Molecular Mass: 459.54016
• Monoisotopic Mass: 459.22703981
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCN(C)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CN(CCCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C26H29N5O3/c1-26-22-20(19-10-4-5-11-21(19)28-22)12-15-30(26)25(34)31(24(26)33)18-9-6-8-17(16-18)23(32)27-13-7-14-29(2)3/h4-6,8-11,16,28H,7,12-15H2,1-3H3,(H,27,32)/t26-/m0/s1
• InChIKey: RSYSPDSNECNEGS-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-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]benzamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-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]benzamide

Database IDs

• PubChem SID: 164258519
• PubChem CID: 6570607

CALCULATED PROPERTIES

• Acid pKa: 14.394997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0879923
• LogD (pH = 7.4): 0.34321165
• Log P: 2.2358577
• Molar Refractivity: 130.8215 cm^3
• Polarizability: 50.671467 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds