2-({16,17-dimethoxy-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)-N-[3-(dimethylamino)propyl]acetamide

• ChemBase ID: 217406
• Molecular Formular: C27H28N4O5
• Molecular Mass: 488.53502
• Monoisotopic Mass: 488.20597002
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCN(C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCCN(C)C
• InChI: InChI=1S/C27H28N4O5/c1-30(2)13-5-11-28-22(32)15-36-16-6-8-20-19(14-16)17-10-12-29-24-18-7-9-21(34-3)26(35-4)23(18)27(33)31(20)25(17)24/h6-10,12,14H,5,11,13,15H2,1-4H3,(H,28,32)
• InChIKey: BOHPUOXJCPBPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({16,17-dimethoxy-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)-N-[3-(dimethylamino)propyl]acetamide
• IUPAC Traditional name: 2-({16,17-dimethoxy-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)-N-[3-(dimethylamino)propyl]acetamide

Database IDs

• PubChem SID: 164273316
• PubChem CID: 16407447

CALCULATED PROPERTIES

• Acid pKa: 15.145895
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7195816
• LogD (pH = 7.4): -0.2853579
• Log P: 1.6073339
• Molar Refractivity: 135.0399 cm^3
• Polarizability: 55.606792 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds