2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase ID: 214930
• Molecular Formular: C34H35N5O5
• Molecular Mass: 593.6722
• Monoisotopic Mass: 593.26381925
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCN2CCOCC2)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C34H35N5O5/c1-43-23-9-6-8-22(20-23)31-30-26(24-10-2-4-12-27(24)36-30)21-29-33(41)39(34(42)38(29)31)28-13-5-3-11-25(28)32(40)35-14-7-15-37-16-18-44-19-17-37/h2-6,8-13,20,29,31,36H,7,14-19,21H2,1H3,(H,35,40)/t29-,31?/m0/s1
• InChIKey: GRTQHWQVNIGNKX-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[3-(morpholin-4-yl)propyl]benzamide

Database IDs

• PubChem SID: 164270840
• PubChem CID: 16405592

CALCULATED PROPERTIES

• Acid pKa: 12.893456
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7543157
• LogD (pH = 7.4): 3.0805426
• Log P: 3.2111602
• Molar Refractivity: 165.9287 cm^3
• Polarizability: 64.588425 Å^3
• Polar Surface Area: 107.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds