2-[(1R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]propanediamide

• ChemBase ID: 180890
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N12[C@]3(N=c4c1cc(=C(C(=O)N)C(=O)N)cc4)C(CC1=C2CCCC1)CCCC3
• Canonical SMILES: NC(=O)C(=c1ccc2=N[C@]34N(c2c1)C1=C(CCCC1)CC4CCCC3)C(=O)N
• InChI: InChI=1S/C22H26N4O2/c23-20(27)19(21(24)28)14-8-9-16-18(12-14)26-17-7-2-1-5-13(17)11-15-6-3-4-10-22(15,26)25-16/h8-9,12,15H,1-7,10-11H2,(H2,23,27)(H2,24,28)/t15?,22-/m0/s1
• InChIKey: IQDZUGVXDFBPLA-CEISFSOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-ylidene]propanediamide
• IUPAC Traditional name: 2-[(1R)-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-ylidene]propanediamide

Database IDs

• PubChem SID: 164236800
• PubChem CID: 16395075

CALCULATED PROPERTIES

• Acid pKa: 15.4425535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82881707
• LogD (pH = 7.4): 1.6395476
• Log P: 1.6710029
• Molar Refractivity: 111.6862 cm^3
• Polarizability: 40.923 Å^3
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds