16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

C39H29N7O — CID 153411389

About 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (PubChem CID 153411389) has the molecular formula C39H29N7O and a molecular weight of 611.71 g/mol. Its IUPAC name is 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

Molecular Properties

• Compound Name: 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
• PubChem CID: 153411389
• Molecular Formula: C39H29N7O
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.24
• IUPAC Name: 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
• SMILES: Cc1ccc2c3cnc(Oc4cc5c(cn4)c4ccccc4n5-c4ccccn4)cc3c3nnc(-c4ccccc4C(C)C)n3c2c1
• InChI: InChI=1S/C39H29N7O/c1-23(2)25-10-4-5-12-28(25)38-43-44-39-29-19-36(41-21-30(29)27-16-15-24(3)18-33(27)46(38)39)47-37-20-34-31(22-42-37)26-11-6-7-13-32(26)45(34)35-14-8-9-17-40-35/h4-23H,1-3H3
• InChIKey: OFOONPHKOXIJDH-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 83.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

The IUPAC name of 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (CID 153411389) is 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

What is the SMILES notation for 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

The canonical SMILES for 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is Cc1ccc2c3cnc(Oc4cc5c(cn4)c4ccccc4n5-c4ccccn4)cc3c3nnc(-c4ccccc4C(C)C)n3c2c1.

What is the InChIKey of 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

The InChIKey is OFOONPHKOXIJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N7O/c1-23(2)25-10-4-5-12-28(25)38-43-44-39-29-19-36(41-21-30(29)27-16-15-24(3)18-33(27)46(38)39)47-37-20-34-31(22-42-37)26-11-6-7-13-32(26)45(34)35-14-8-9-17-40-35/h4-23H,1-3H3.

What are the key properties of 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?

16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene has a molecular weight of 611.71 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 153411389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).