N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1^{7,11}]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]-N-methylmethanesulfonamide

• ChemBase ID: 4672
• Molecular Formular: C24H33N3O4S
• Molecular Mass: 459.60152
• Monoisotopic Mass: 459.21917755
• SMILES: c12cc(CC[C@@H](CCc3cccc(C[C@@](C(=O)OC1)(C)N)c3)C)nc(c2)N(S(=O)(=O)C)C
• Canonical SMILES: C[C@H]1CCc2cc(COC(=O)[C@](Cc3cc(CC1)ccc3)(C)N)cc(n2)N(S(=O)(=O)C)C
• InChI: InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1
• InChIKey: QWDOKZPZLWNULU-MZNJEOGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1^{7,11}]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1^{7,11}]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]-N-methylmethanesulfonamide
• Synonyms: N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE

Database IDs

• PubChem SID: 160968104; 99443490
• PubChem CID: 24768527

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7015136
• LogD (pH = 7.4): 3.1907983
• Log P: 3.4121063
• Molar Refractivity: 125.1558 cm^3
• Polarizability: 49.675488 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.57
• LOG S: -5.43
• Solubility (Water): 1.70e-03 g/l

DETAILS

DrugBank - DB07019

Drug information: experimental