(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide

C45H50N12O6 — CID 175619280

About (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide

(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide (PubChem CID 175619280) has the molecular formula C45H50N12O6 and a molecular weight of 854.97 g/mol. Its IUPAC name is (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide.

Molecular Properties

• Compound Name: (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide
• PubChem CID: 175619280
• Molecular Formula: C45H50N12O6
• Molecular Weight: 854.97 g/mol
• Exact Mass: 854.40
• IUPAC Name: (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc3c2n1C/C=C/CN1c2c(cc(C(=O)NCCCc4ccccn4)cc2OCCCO3)NC1NC(=O)c1cc(C)nn1CC
• InChI: InChI=1S/C45H50N12O6/c1-5-56-35(21-28(3)52-56)42(60)50-44-48-33-23-30(27-58)24-37-39(33)54(44)17-9-10-18-55-40-34(49-45(55)51-43(61)36-22-29(4)53-57(36)6-2)25-31(26-38(40)63-20-12-19-62-37)41(59)47-16-11-14-32-13-7-8-15-46-32/h7-10,13,15,21-27,45,49H,5-6,11-12,14,16-20H2,1-4H3,(H,47,59)(H,51,61)(H,48,50,60)/b10-9+
• InChIKey: CPRPXUVKSUVMIW-MDZDMXLPSA-N
• XLogP: 5.27
• TPSA: 204.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.97
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide?

The IUPAC name of (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide (CID 175619280) is (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide.

What is the SMILES notation for (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide?

The canonical SMILES for (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc3c2n1C/C=C/CN1c2c(cc(C(=O)NCCCc4ccccn4)cc2OCCCO3)NC1NC(=O)c1cc(C)nn1CC.

What is the InChIKey of (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide?

The InChIKey is CPRPXUVKSUVMIW-MDZDMXLPSA-N. The full InChI is InChI=1S/C45H50N12O6/c1-5-56-35(21-28(3)52-56)42(60)50-44-48-33-23-30(27-58)24-37-39(33)54(44)17-9-10-18-55-40-34(49-45(55)51-43(61)36-22-29(4)53-57(36)6-2)25-31(26-38(40)63-20-12-19-62-37)41(59)47-16-11-14-32-13-7-8-15-46-32/h7-10,13,15,21-27,45,49H,5-6,11-12,14,16-20H2,1-4H3,(H,47,59)(H,51,61)(H,48,50,60)/b10-9+.

What are the key properties of (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide?

(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide has a molecular weight of 854.97 g/mol, XLogP of 5.27, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-N-(3-pyridin-2-ylpropyl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,9(27),10,12,19,21,23(26),24-octaene-11-carboxamide is sourced from PubChem (CID 175619280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).