(8S)-6-[3-(morpholin-4-yl)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196764
• Molecular Formular: C27H29N5O5
• Molecular Mass: 503.54966
• Monoisotopic Mass: 503.21686905
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN1CCOCC1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1N(CCCN2CCOCC2)CC(=O)N2[C@H]1Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C27H29N5O5/c33-24-17-30(10-4-9-29-11-13-37-14-12-29)27(34)23-16-21-20-7-1-2-8-22(20)28-25(21)26(31(23)24)18-5-3-6-19(15-18)32(35)36/h1-3,5-8,15,23,26,28H,4,9-14,16-17H2/t23-,26?/m0/s1
• InChIKey: GKDAGOFUSGVTRO-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[3-(morpholin-4-yl)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[3-(morpholin-4-yl)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164252674
• PubChem CID: 16398853

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.37204775
• LogD (pH = 7.4): 1.6889881
• Log P: 1.8161949
• Molar Refractivity: 137.5984 cm^3
• Polarizability: 53.369537 Å^3
• Polar Surface Area: 114.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds