N-(3-methoxypropyl)-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}propanamide

• ChemBase ID: 218523
• Molecular Formular: C29H29N3O4
• Molecular Mass: 483.55826
• Monoisotopic Mass: 483.21580642
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC(C(=O)NCCCOC)C)ccn4)cccc3
• Canonical SMILES: COCCCNC(=O)C(Oc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C29H29N3O4/c1-17(2)16-22-24(36-18(3)28(33)31-13-7-15-35-4)11-10-23-25(22)21-12-14-30-26-19-8-5-6-9-20(19)29(34)32(23)27(21)26/h5-6,8-12,14,18H,1,7,13,15-16H2,2-4H3,(H,31,33)
• InChIKey: VREMRDUVNXRWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}propanamide
• IUPAC Traditional name: N-(3-methoxypropyl)-2-{[6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}propanamide

Database IDs

• PubChem SID: 164274433
• PubChem CID: 16408483

CALCULATED PROPERTIES

• Acid pKa: 15.158323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.764902
• LogD (pH = 7.4): 3.7677166
• Log P: 3.7677526
• Molar Refractivity: 138.2011 cm^3
• Polarizability: 56.90538 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds