trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

C23H26N4O7 — CID 75307755

IUPACtrimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)C3Nc4ccccc4C23CC1C(=O)OC
InChIInChI=1S/C23H26N4O7/c1-5-10-24-22(31)27-14(18(28)32-2)11-23-12-8-6-7-9-13(12)25-17(23)15(19(29)33-3)16(20(30)34-4)26-21(23)27/h6-9,14,17,25H,5,10-11H2,1-4H3,(H,24,31)
InChIKeyZTTAUVOXQIOZSB-UHFFFAOYSA-N
MW470.48 g/mol
LogP1.10
Rot. Bonds5

About trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 75307755) has the molecular formula C23H26N4O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID75307755
Molecular FormulaC23H26N4O7
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Nametrimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)C3Nc4ccccc4C23CC1C(=O)OC
InChIInChI=1S/C23H26N4O7/c1-5-10-24-22(31)27-14(18(28)32-2)11-23-12-8-6-7-9-13(12)25-17(23)15(19(29)33-3)16(20(30)34-4)26-21(23)27/h6-9,14,17,25H,5,10-11H2,1-4H3,(H,24,31)
InChIKeyZTTAUVOXQIOZSB-UHFFFAOYSA-N
XLogP1.10
TPSA135.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The IUPAC name of trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (CID 75307755) is trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.
What is the SMILES notation for trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The canonical SMILES for trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is CCCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)C3Nc4ccccc4C23CC1C(=O)OC.
What is the InChIKey of trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The InChIKey is ZTTAUVOXQIOZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O7/c1-5-10-24-22(31)27-14(18(28)32-2)11-23-12-8-6-7-9-13(12)25-17(23)15(19(29)33-3)16(20(30)34-4)26-21(23)27/h6-9,14,17,25H,5,10-11H2,1-4H3,(H,24,31).
What are the key properties of trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate has a molecular weight of 470.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is sourced from PubChem (CID 75307755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).