(16S)-16,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5,7,9,11,13-heptaene-1-carboxylic acid

• ChemBase ID: 212372
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: C12(c3c([C@](C1(C)C)(CC2)C)nc1c(n3)c2c(nccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C12CC[C@@](C2(C)C)(c2c1nc1c(n2)ccc2c1cccn2)C
• InChI: InChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)22-13-7-6-12-11(14(13)23-16)5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,24,25)/t19-,20?/m1/s1
• InChIKey: HJEBEUGQKNPSKR-FIWHBWSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (16S)-16,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.0^2,^1^5.0^4,^1^3.0^5,^1^0]nonadeca-2(15),3,5,7,9,11,13-heptaene-1-carboxylic acid
• IUPAC Traditional name: (16S)-16,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.0^2,^1^5.0^4,^1^3.0^5,^1^0]nonadeca-2(15),3,5,7,9,11,13-heptaene-1-carboxylic acid

Database IDs

• PubChem SID: 164268282
• PubChem CID: 16404421

CALCULATED PROPERTIES

• Acid pKa: 4.1253433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2776096
• LogD (pH = 7.4): 0.6057441
• Log P: 3.4061
• Molar Refractivity: 90.495 cm^3
• Polarizability: 38.31516 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds