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}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 227940
• Molecular Formular: C27H23N5O2
• Molecular Mass: 449.50382
• Monoisotopic Mass: 449.185175
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(CCn1c2c(c3c1cccc3)CCn1c2nc2ccccc2c1=O)NCc1cccnc1
• InChI: InChI=1S/C27H23N5O2/c33-24(29-17-18-6-5-13-28-16-18)12-15-31-23-10-4-2-7-19(23)20-11-14-32-26(25(20)31)30-22-9-3-1-8-21(22)27(32)34/h1-10,13,16H,11-12,14-15,17H2,(H,29,33)
• InChIKey: BNJYWWUOVNSIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 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}-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164283850
• PubChem CID: 71755061

CALCULATED PROPERTIES

• Log P: 2.7721488
• Molar Refractivity: 132.086 cm^3
• Polarizability: 49.989735 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.987877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6994343
• LogD (pH = 7.4): 2.771133

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds