ethyl 4-(3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanoyl)piperazine-1-carboxylate

• ChemBase ID: 228139
• Molecular Formular: C28H29N5O4
• Molecular Mass: 499.56096
• Monoisotopic Mass: 499.22195443
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C28H29N5O4/c1-2-37-28(36)31-17-15-30(16-18-31)24(34)12-14-32-23-10-6-4-7-19(23)20-11-13-33-26(25(20)32)29-22-9-5-3-8-21(22)27(33)35/h3-10H,2,11-18H2,1H3
• InChIKey: XPMFPGSJQBWRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanoyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanoyl)piperazine-1-carboxylate

Database IDs

• PubChem SID: 164284049
• PubChem CID: 71755257

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5389616
• LogD (pH = 7.4): 2.539135
• Log P: 2.5391374
• Molar Refractivity: 141.2205 cm^3
• Polarizability: 53.51708 Å^3
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds