N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine

• ChemBase ID: 132090
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: Cc1cnc(c2c1[nH]c1c2c2ccc(cc2cc1)OC)NCCCN
• Canonical SMILES: NCCCNc1ncc(c2c1c1c([nH]2)ccc2c1ccc(c2)OC)C
• InChI: InChI=1S/C20H22N4O/c1-12-11-23-20(22-9-3-8-21)18-17-15-6-5-14(25-2)10-13(15)4-7-16(17)24-19(12)18/h4-7,10-11,24H,3,8-9,21H2,1-2H3,(H,22,23)
• InChIKey: ZRXYNJUDISKEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine
• IUPAC Traditional name: N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine
• Synonyms: 3-Methoxy-7H-8-methyl-11-([3-aminopropyl]amino)benzo[e]pyrido[4,3-b]indole; BePl

Database IDs

• MDL Number: MFCD00467161
• PubChem SID: 162226367
• PubChem CID: 131659

CALCULATED PROPERTIES

• Acid pKa: 12.879282
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9525757
• LogD (pH = 7.4): -1.2373822
• Log P: 2.5486517
• Molar Refractivity: 102.5924 cm^3
• Polarizability: 42.299072 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Foreign Activity: DNase and RNase, none detected

DETAILS

Sigma Aldrich - B7417

Biochem/physiol Actions
Selectively intercalates into triple-helical DNA.