2-cyclopropyl-14-{2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl}-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 175084
• Molecular Formular: C30H26N8O2
• Molecular Mass: 530.57984
• Monoisotopic Mass: 530.21787211
• SMILES: [nH]1c(=O)c2c(n(c3c1c(ccn3)C)C1CC1)nc(cc2)c1nc2n(c3c([nH]c(=O)c2cc1)c(ccn3)C)C1CC1
• Canonical SMILES: O=c1[nH]c2c(C)ccnc2n(c2c1ccc(n2)c1ccc2c(n1)n(C1CC1)c1nccc(c1[nH]c2=O)C)C1CC1
• InChI: InChI=1S/C30H26N8O2/c1-15-11-13-31-27-23(15)35-29(39)19-7-9-21(33-25(19)37(27)17-3-4-17)22-10-8-20-26(34-22)38(18-5-6-18)28-24(36-30(20)40)16(2)12-14-32-28/h7-14,17-18H,3-6H2,1-2H3,(H,35,39)(H,36,40)
• InChIKey: VFSORHKBMAYNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-14-{2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl}-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 2-cyclopropyl-14-{2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl}-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 11,11’-Dicyclopropyl-4,4’-dimethyl-5,5’,11,11’-tetrahydro-6H,6’H-9,9’-bidipyrido[3,2-b:2’,3’-e][1,4]diazepin-6,6’-dione; Nevirapine Impurity D; Nevirapine Dimer

Database IDs

• PubChem SID: 164230994
• PubChem CID: 71750992

CALCULATED PROPERTIES

• Acid pKa: 10.039184
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.159084
• LogD (pH = 7.4): 5.4054775
• Log P: 5.421766
• Molar Refractivity: 153.2982 cm^3
• Polarizability: 56.85017 Å^3
• Polar Surface Area: 116.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N391290

Nevirapine Dimer is a dimeric impurity of the antiviral Nevirapine (N391275).