1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid

C42H44N10O3 — CID 160669688

About 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid

1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid (PubChem CID 160669688) has the molecular formula C42H44N10O3 and a molecular weight of 736.88 g/mol. Its IUPAC name is 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid.

Molecular Properties

• Compound Name: 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid
• PubChem CID: 160669688
• Molecular Formula: C42H44N10O3
• Molecular Weight: 736.88 g/mol
• Exact Mass: 736.36
• IUPAC Name: 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid
• SMILES: CN1CCCN(C(=O)c2cc3cc4ccccc4nc3n3ccnc23)CC1.CN1CCCNCC1.O=C(O)c1cc2cc3ccccc3nc2n2ccnc12
• InChI: InChI=1S/C21H21N5O.C15H9N3O2.C6H14N2/c1-24-8-4-9-25(12-11-24)21(27)17-14-16-13-15-5-2-3-6-18(15)23-19(16)26-10-7-22-20(17)26;19-15(20)11-8-10-7-9-3-1-2-4-12(9)17-13(10)18-6-5-16-14(11)18;1-8-5-2-3-7-4-6-8/h2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3;1-8H,(H,19,20);7H,2-6H2,1H3
• InChIKey: RMTMUGWXUIJSKB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 136.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid?

The IUPAC name of 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid (CID 160669688) is 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid.

What is the SMILES notation for 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid?

The canonical SMILES for 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid is CN1CCCN(C(=O)c2cc3cc4ccccc4nc3n3ccnc23)CC1.CN1CCCNCC1.O=C(O)c1cc2cc3ccccc3nc2n2ccnc12.

What is the InChIKey of 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid?

The InChIKey is RMTMUGWXUIJSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.C15H9N3O2.C6H14N2/c1-24-8-4-9-25(12-11-24)21(27)17-14-16-13-15-5-2-3-6-18(15)23-19(16)26-10-7-22-20(17)26;19-15(20)11-8-10-7-9-3-1-2-4-12(9)17-13(10)18-6-5-16-14(11)18;1-8-5-2-3-7-4-6-8/h2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3;1-8H,(H,19,20);7H,2-6H2,1H3.

What are the key properties of 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid?

1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid has a molecular weight of 736.88 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1,4-diazepane;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid is sourced from PubChem (CID 160669688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).