1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid

C₃₂H₃₆N₁₀O₃ — CID 158786738

About 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid

1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid (PubChem CID 158786738) has the molecular formula C₃₂H₃₆N₁₀O₃ and a molecular weight of 608.71 g/mol. Its IUPAC name is 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
• PubChem CID: 158786738
• Molecular Formula: C₃₂H₃₆N₁₀O₃
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.30
• IUPAC Name: 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
• SMILES: CN1CCN(C(=O)c2cc3c(cn2)[nH]c2ncccc23)CC1.CN1CCNCC1.O=C(O)c1cc2c(cn1)[nH]c1ncccc12
• InChI: InChI=1S/C16H17N5O.C11H7N3O2.C5H12N2/c1-20-5-7-21(8-6-20)16(22)13-9-12-11-3-2-4-17-15(11)19-14(12)10-18-13;15-11(16)8-4-7-6-2-1-3-12-10(6)14-9(7)5-13-8;1-7-4-2-6-3-5-7/h2-4,9-10H,5-8H2,1H3,(H,17,19);1-5H,(H,12,14)(H,15,16);6H,2-5H2,1H3
• InChIKey: IRTVHMCOPAMPFF-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 159.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?

The IUPAC name of 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid (CID 158786738) is 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid.

What is the SMILES notation for 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?

The canonical SMILES for 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid is CN1CCN(C(=O)c2cc3c(cn2)[nH]c2ncccc23)CC1.CN1CCNCC1.O=C(O)c1cc2c(cn1)[nH]c1ncccc12.

What is the InChIKey of 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?

The InChIKey is IRTVHMCOPAMPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C11H7N3O2.C5H12N2/c1-20-5-7-21(8-6-20)16(22)13-9-12-11-3-2-4-17-15(11)19-14(12)10-18-13;15-11(16)8-4-7-6-2-1-3-12-10(6)14-9(7)5-13-8;1-7-4-2-6-3-5-7/h2-4,9-10H,5-8H2,1H3,(H,17,19);1-5H,(H,12,14)(H,15,16);6H,2-5H2,1H3.

What are the key properties of 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?

1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid has a molecular weight of 608.71 g/mol, XLogP of 2.83, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid is sourced from PubChem (CID 158786738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158786738 — identifiers, structure, computed properties (public domain)

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