acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide)

C74H85N21O11 — CID 163330305

About acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide)

acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide) (PubChem CID 163330305) has the molecular formula C74H85N21O11 and a molecular weight of 1444.63 g/mol. Its IUPAC name is acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide).

Molecular Properties

• Compound Name: acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide)
• PubChem CID: 163330305
• Molecular Formula: C74H85N21O11
• Molecular Weight: 1444.63 g/mol
• Exact Mass: 1443.67
• IUPAC Name: acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide)
• SMILES: CC(=O)O.[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1.[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1.[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1
• InChI: InChI=1S/3C24H27N7O3.C2H4O2/c3*1-16-5-2-9-31-21(16)28-22-19(24(31)33)13-18(23(32)27-14-17-6-3-12-34-17)20(25)30(22)10-4-8-29-11-7-26-15-29;1-2(3)4/h3*2,5,7,9,11,13,15,17,25H,3-4,6,8,10,12,14H2,1H3,(H,27,32);1H3,(H,3,4)/b3*25-20+
• InChIKey: VXUPVKNZWLSMRI-FRSJCXDSSA-N
• XLogP: 4.99
• TPSA: 395.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide)?

The IUPAC name of acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide) (CID 163330305) is acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide).

What is the SMILES notation for acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide)?

The canonical SMILES for acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide) is CC(=O)O.[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1.[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1.[H]/N=c1\c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1.

What is the InChIKey of acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide)?

The InChIKey is VXUPVKNZWLSMRI-FRSJCXDSSA-N. The full InChI is InChI=1S/3C24H27N7O3.C2H4O2/c3*1-16-5-2-9-31-21(16)28-22-19(24(31)33)13-18(23(32)27-14-17-6-3-12-34-17)20(25)30(22)10-4-8-29-11-7-26-15-29;1-2(3)4/h3*2,5,7,9,11,13,15,17,25H,3-4,6,8,10,12,14H2,1H3,(H,27,32);1H3,(H,3,4)/b3*25-20+;.

What are the key properties of acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide)?

acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide) has a molecular weight of 1444.63 g/mol, XLogP of 4.99, 21 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tris(7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide) is sourced from PubChem (CID 163330305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).