N-[2-(morpholin-4-yl)ethyl]-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}propanamide

• ChemBase ID: 227384
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)NCCN1CCOCC1
• InChI: InChI=1S/C27H29N5O3/c33-24(28-11-14-30-15-17-35-18-16-30)10-13-31-23-8-4-2-5-19(23)20-9-12-32-26(25(20)31)29-22-7-3-1-6-21(22)27(32)34/h1-8H,9-18H2,(H,28,33)
• InChIKey: DFTHETDFYFQQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-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}propanamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-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}propanamide

Database IDs

• PubChem SID: 164283294
• PubChem CID: 71754514

CALCULATED PROPERTIES

• Acid pKa: 15.347121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2702279
• LogD (pH = 7.4): 2.0377092
• Log P: 2.0654922
• Molar Refractivity: 136.7239 cm^3
• Polarizability: 51.988926 Å^3
• Polar Surface Area: 79.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds