but-2-enedioic acid; dimethyl(3-{10-phenyl-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine

• ChemBase ID: 129693
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: O=C(O)/C=C/C(=O)O.N1=C(c2ccccc2)c2ccccc2N(c2ncccc12)CCCN(C)C
• Canonical SMILES: OC(=O)/C=C/C(=O)O.CN(CCCN1c2ncccc2N=C(c2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C23H24N4.C4H4O4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27;5-3(6)1-2-4(7)8/h3-8,10-15H,9,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: USQAILMOWHOBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enedioic acid; dimethyl(3-{10-phenyl-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine
• IUPAC Traditional name: butenedioic acid; dimethyl(3-{10-phenyl-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine
• Synonyms: Tampramine; TC-1698

Database IDs

• CAS Number: 83166-18-1
• PubChem SID: 162223982
• PubChem CID: 10130417; 6450479
• Chemspider ID: 4953084
• Unique Ingredient Identifier: 47GSE5RM8N
• Wikipedia Title: TC-1698; Tampramine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.438736
• LogD (pH = 7.4): 2.9445984
• Log P: 4.740103
• Molar Refractivity: 113.7451 cm^3
• Polarizability: 42.340797 Å^3
• Polar Surface Area: 31.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Legal; Uncontrolled