1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 223861
• Molecular Formular: C21H27N5O5S
• Molecular Mass: 461.53458
• Monoisotopic Mass: 461.17328999
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H27N5O5S/c1-24-10-5-15-16(13-24)17(29-2)18-19(31-14-30-18)20(15)32(27,28)26-9-4-8-25(11-12-26)21-22-6-3-7-23-21/h3,6-7H,4-5,8-14H2,1-2H3
• InChIKey: HNNGVPNMYCPJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}-4-(pyrimidin-2-yl)-1,4-diazepane

Database IDs

• PubChem SID: 164279771
• PubChem CID: 49652548

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 0.48729047
• LogD (pH = 7.4): 1.0137354
• Log P: 1.0269514
• Molar Refractivity: 120.116 cm^3
• Polarizability: 46.18383 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds