benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane

C45H52N6O4 — CID 163920242

About benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane

benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane (PubChem CID 163920242) has the molecular formula C45H52N6O4 and a molecular weight of 740.95 g/mol. Its IUPAC name is benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane.

Molecular Properties

• Compound Name: benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane
• PubChem CID: 163920242
• Molecular Formula: C45H52N6O4
• Molecular Weight: 740.95 g/mol
• Exact Mass: 740.41
• IUPAC Name: benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane
• SMILES: C.CN1CCN2c3c(cccc31)C1CN(C(=O)OCc3ccccc3)CCC12.CN1CCn2c3c(c4cccc1c42)CN(C(=O)OCc1ccccc1)CC3
• InChI: InChI=1S/C22H25N3O2.C22H23N3O2.CH4/c2*1-23-12-13-25-19-10-11-24(22(26)27-15-16-6-3-2-4-7-16)14-18(19)17-8-5-9-20(23)21(17)25;/h2-9,18-19H,10-15H2,1H3;2-9H,10-15H2,1H3;1H4
• InChIKey: QZUPNCAAACSUNL-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 73.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.95
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane?

The IUPAC name of benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane (CID 163920242) is benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane.

What is the SMILES notation for benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane?

The canonical SMILES for benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane is C.CN1CCN2c3c(cccc31)C1CN(C(=O)OCc3ccccc3)CCC12.CN1CCn2c3c(c4cccc1c42)CN(C(=O)OCc1ccccc1)CC3.

What is the InChIKey of benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane?

The InChIKey is QZUPNCAAACSUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C22H23N3O2.CH4/c2*1-23-12-13-25-19-10-11-24(22(26)27-15-16-6-3-2-4-7-16)14-18(19)17-8-5-9-20(23)21(17)25;/h2-9,18-19H,10-15H2,1H3;2-9H,10-15H2,1H3;1H4.

What are the key properties of benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane?

benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane has a molecular weight of 740.95 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane is sourced from PubChem (CID 163920242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).