9-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217014
• Molecular Formular: C26H19N3O
• Molecular Mass: 389.44856
• Monoisotopic Mass: 389.15281224
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccc(N(C)C)cc1)cccc3
• Canonical SMILES: CN(c1ccc(cc1)c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1)C
• InChI: InChI=1S/C26H19N3O/c1-28(2)17-13-11-16(12-14-17)21-15-27-24-18-7-3-4-8-19(18)26(30)29-22-10-6-5-9-20(22)23(21)25(24)29/h3-15H,1-2H3
• InChIKey: VYMBNMHJCVMMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 9-[4-(dimethylamino)phenyl]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164272924
• PubChem CID: 8016487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.817136
• LogD (pH = 7.4): 4.8616977
• Log P: 4.862296
• Molar Refractivity: 119.5271 cm^3
• Polarizability: 50.37494 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds