N-[3-(dimethylamino)propyl]-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: 228030
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)C
• InChI: InChI=1S/C26H29N5O2/c1-29(2)15-7-14-27-23(32)13-17-30-22-11-6-4-8-18(22)19-12-16-31-25(24(19)30)28-21-10-5-3-9-20(21)26(31)33/h3-6,8-11H,7,12-17H2,1-2H3,(H,27,32)
• InChIKey: FWYCUFTZICUCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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: 164283940
• PubChem CID: 71755149

CALCULATED PROPERTIES

• Acid pKa: 15.488477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9800754
• LogD (pH = 7.4): 0.4512967
• Log P: 2.3439524
• Molar Refractivity: 132.5148 cm^3
• Polarizability: 50.19314 Å^3
• Polar Surface Area: 69.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds