(1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-8-{[(pyridin-3-ylmethyl)amino]methylidene}-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1-{[(pyridin-3-ylmethyl)amino]methylidene}-1,2-dihydronaphthalen-2-one

• ChemBase ID: 181643
• Molecular Formular: C42H42N4O6
• Molecular Mass: 698.80608
• Monoisotopic Mass: 698.31043508
• SMILES: C\1(=C\NCc2cnccc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NCc4cnccc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\NCc2cccnc2)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NCc1cccnc1)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C42H42N4O6/c1-21(2)31-27-13-23(5)33(39(49)35(27)29(37(47)41(31)51)19-45-17-25-9-7-11-43-15-25)34-24(6)14-28-32(22(3)4)42(52)38(48)30(36(28)40(34)50)20-46-18-26-10-8-12-44-16-26/h7-16,19-22,45-46,49-52H,17-18H2,1-6H3/b29-19-,30-20-
• InChIKey: DJHCDIWLAHHXHW-NAZWXXJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-8-{[(pyridin-3-ylmethyl)amino]methylidene}-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1-{[(pyridin-3-ylmethyl)amino]methylidene}-1,2-dihydronaphthalen-2-one
• IUPAC Traditional name: (1Z)-7-[(8Z)-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxo-8-{[(pyridin-3-ylmethyl)amino]methylidene}naphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methyl-1-{[(pyridin-3-ylmethyl)amino]methylidene}naphthalen-2-one

Database IDs

• PubChem SID: 164237553
• PubChem CID: 10842415

CALCULATED PROPERTIES

• Acid pKa: 7.4624395
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 6.354471
• LogD (pH = 7.4): 6.078848
• Log P: 6.37561
• Molar Refractivity: 204.957 cm^3
• Polarizability: 78.05749 Å^3
• Polar Surface Area: 164.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds