(1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C29H24N6O6 — CID 6639273

About (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639273) has the molecular formula C29H24N6O6 and a molecular weight of 552.55 g/mol. Its IUPAC name is (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639273
• Molecular Formula: C29H24N6O6
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.18
• IUPAC Name: (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1cccc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3Cn3c(=O)n(-c4ccccc4)c(=O)n32)c1O
• InChI: InChI=1S/C29H24N6O6/c1-41-23-14-8-13-21(25(23)36)24-20-15-16-30-26(37)32(18-9-4-2-5-10-18)28(39)34(30)22(20)17-31-27(38)33(29(40)35(24)31)19-11-6-3-7-12-19/h2-15,22,24,36H,16-17H2,1H3/t22-,24-/m1/s1
• InChIKey: KMIAFVSXRPDWAS-ISKFKSNPSA-N
• XLogP: 1.41
• TPSA: 127.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639273) is (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cccc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3Cn3c(=O)n(-c4ccccc4)c(=O)n32)c1O.

What is the InChIKey of (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is KMIAFVSXRPDWAS-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H24N6O6/c1-41-23-14-8-13-21(25(23)36)24-20-15-16-30-26(37)32(18-9-4-2-5-10-18)28(39)34(30)22(20)17-31-27(38)33(29(40)35(24)31)19-11-6-3-7-12-19/h2-15,22,24,36H,16-17H2,1H3/t22-,24-/m1/s1.

What are the key properties of (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 552.55 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).