10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-16,17-dimethoxy-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-19-one

• ChemBase ID: 217418
• Molecular Formular: C27H26N4O5
• Molecular Mass: 486.51914
• Monoisotopic Mass: 486.19031995
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)CCO)ccc(c3OC)OC
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C27H26N4O5/c1-35-21-8-7-17-22(25(21)36-2)27(34)31-20-6-4-3-5-16(20)18-15-19(28-23(17)24(18)31)26(33)30-11-9-29(10-12-30)13-14-32/h3-8,15,32H,9-14H2,1-2H3
• InChIKey: KOMFJQKGJCVOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-16,17-dimethoxy-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-19-one
• IUPAC Traditional name: 10-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-16,17-dimethoxy-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-19-one

Database IDs

• PubChem SID: 164273328
• PubChem CID: 16407457

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5801395
• LogD (pH = 7.4): 1.5795181
• Log P: 1.6325445
• Molar Refractivity: 133.7309 cm^3
• Polarizability: 54.606384 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds