4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene

C29H19N7 — CID 137017607

IUPAC4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene
SMILESCc1nc2c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C)[nH]c54)cc3c3c[nH]ncc3c2n1
InChIInChI=1S/C29H19N7/c1-14-33-26-19-5-3-16(9-21(19)18-7-8-30-11-24(18)28(26)35-14)17-4-6-20-22(10-17)23-12-31-32-13-25(23)29-27(20)34-15(2)36-29/h3-13,31H,1-2H3,(H,33,35)
InChIKeyOOXUVRLBFIRUPP-UHFFFAOYSA-N
MW465.52 g/mol
LogP6.52
Rot. Bonds1

About 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene

4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene (PubChem CID 137017607) has the molecular formula C29H19N7 and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene.

Molecular Properties

Compound Name4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene
PubChem CID137017607
Molecular FormulaC29H19N7
Molecular Weight465.52 g/mol
Exact Mass465.17
IUPAC Name4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene
SMILESCc1nc2c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C)[nH]c54)cc3c3c[nH]ncc3c2n1
InChIInChI=1S/C29H19N7/c1-14-33-26-19-5-3-16(9-21(19)18-7-8-30-11-24(18)28(26)35-14)17-4-6-20-22(10-17)23-12-31-32-13-25(23)29-27(20)34-15(2)36-29/h3-13,31H,1-2H3,(H,33,35)
InChIKeyOOXUVRLBFIRUPP-UHFFFAOYSA-N
XLogP6.52
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene?
The IUPAC name of 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene (CID 137017607) is 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene.
What is the SMILES notation for 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene?
The canonical SMILES for 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene is Cc1nc2c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C)[nH]c54)cc3c3c[nH]ncc3c2n1.
What is the InChIKey of 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene?
The InChIKey is OOXUVRLBFIRUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N7/c1-14-33-26-19-5-3-16(9-21(19)18-7-8-30-11-24(18)28(26)35-14)17-4-6-20-22(10-17)23-12-31-32-13-25(23)29-27(20)34-15(2)36-29/h3-13,31H,1-2H3,(H,33,35).
What are the key properties of 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene?
4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene has a molecular weight of 465.52 g/mol, XLogP of 6.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-15-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene is sourced from PubChem (CID 137017607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).