(2S)-4-(3-hydroxypropyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210940
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCO)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCO
• InChI: InChI=1S/C28H33N3O5/c1-4-14-36-22-11-10-18(15-23(22)35-3)20-16-31-24(33)17-30(12-7-13-32)27(34)28(31,2)26-25(20)19-8-5-6-9-21(19)29-26/h5-6,8-11,15,20,29,32H,4,7,12-14,16-17H2,1-3H3/t20?,28-/m0/s1
• InChIKey: CUXDBYHCWYZZKM-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-hydroxypropyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(3-hydroxypropyl)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164266850
• PubChem CID: 16403568

CALCULATED PROPERTIES

• Acid pKa: 14.863535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.097255
• LogD (pH = 7.4): 2.097255
• Log P: 2.097255
• Molar Refractivity: 136.6685 cm^3
• Polarizability: 53.827515 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds