N-[3-(dimethylamino)propyl]-2-[(2S)-12-methoxy-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: 203208
• Molecular Formular: C27H31N5O4
• Molecular Mass: 489.56614
• Monoisotopic Mass: 489.2376045
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCN(C)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCCN(C)C
• InChI: InChI=1S/C27H31N5O4/c1-27-23-18(20-16-17(36-4)10-11-21(20)29-23)12-15-31(27)26(35)32(25(27)34)22-9-6-5-8-19(22)24(33)28-13-7-14-30(2)3/h5-6,8-11,16,29H,7,12-15H2,1-4H3,(H,28,33)/t27-/m0/s1
• InChIKey: XIECZEJRQIYTDX-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-2-[(2S)-12-methoxy-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]-2-[(2S)-12-methoxy-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: 164259118
• PubChem CID: 6571052

CALCULATED PROPERTIES

• Acid pKa: 14.087555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2456634
• LogD (pH = 7.4): 0.18554054
• Log P: 2.0781863
• Molar Refractivity: 137.2847 cm^3
• Polarizability: 53.191944 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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