5',5',7',10'-tetramethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraen-3'-one

• ChemBase ID: 210057
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N2c3c1cc(cc3C(=CC2(C)C)C)C
• Canonical SMILES: Cc1cc2C(=CC(N3c2c(c1)C1(NCCc2c1[nH]c1c2cccc1)C3=O)(C)C)C
• InChI: InChI=1S/C25H25N3O/c1-14-11-18-15(2)13-24(3,4)28-21(18)19(12-14)25(23(28)29)22-17(9-10-26-25)16-7-5-6-8-20(16)27-22/h5-8,11-13,26-27H,9-10H2,1-4H3
• InChIKey: OKOIDMXEIXEHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5',5',7',10'-tetramethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraen-3'-one
• IUPAC Traditional name: 5',5',7',10'-tetramethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraen-3'-one

Database IDs

• PubChem SID: 164265967
• PubChem CID: 2967293

CALCULATED PROPERTIES

• Acid pKa: 16.00485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.005434
• LogD (pH = 7.4): 4.073887
• Log P: 4.13813
• Molar Refractivity: 116.7764 cm^3
• Polarizability: 45.64595 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds