22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol hydrochloride

• ChemBase ID: 105666
• Molecular Formular: C26H27ClN2O3
• Molecular Mass: 450.95718
• Monoisotopic Mass: 450.17102041
• SMILES: Cl.Oc1c2OC3c4c(CC5(O)C6Cc(cc1)c2C35CCN6CC1CC1)c1c([nH]4)cccc1
• Canonical SMILES: Oc1ccc2c3c1OC1C43CCN(C(C2)C4(O)Cc2c1[nH]c1c2cccc1)CC1CC1.Cl
• InChI: InChI=1S/C26H26N2O3.ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H
• InChIKey: KNJKRQXCFJCQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol hydrochloride
• IUPAC Traditional name: 22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol hydrochloride
• Synonyms: NTI; NALTRINDOLE HYDROCHLORIDE

Database IDs

• CAS Number: 111469-81-9
• PubChem SID: 162092634
• PubChem CID: 16219715

CALCULATED PROPERTIES

• Acid pKa: 10.129579
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.267559
• LogD (pH = 7.4): 1.9824874
• Log P: 3.065254
• Molar Refractivity: 117.7816 cm^3
• Polarizability: 46.768105 Å^3
• Polar Surface Area: 68.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02193690

Hydrochloride
Very selective non-peptide Δ-opioid receptor antagonist.