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

C24H28N4O7 — CID 75307875

IUPACtrimethyl 8-methyl-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)C3N(C)c4ccccc4C23CC1C(=O)OC
InChIInChI=1S/C24H28N4O7/c1-6-11-25-23(32)28-15(19(29)33-3)12-24-13-9-7-8-10-14(13)27(2)18(24)16(20(30)34-4)17(21(31)35-5)26-22(24)28/h7-10,15,18H,6,11-12H2,1-5H3,(H,25,32)
InChIKeyJCPTXMZTAZZLDQ-UHFFFAOYSA-N
MW484.51 g/mol
LogP1.12
Rot. Bonds5

About trimethyl 8-methyl-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 8-methyl-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 75307875) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is trimethyl 8-methyl-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 8-methyl-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 CID75307875
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Nametrimethyl 8-methyl-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)C3N(C)c4ccccc4C23CC1C(=O)OC
InChIInChI=1S/C24H28N4O7/c1-6-11-25-23(32)28-15(19(29)33-3)12-24-13-9-7-8-10-14(13)27(2)18(24)16(20(30)34-4)17(21(31)35-5)26-22(24)28/h7-10,15,18H,6,11-12H2,1-5H3,(H,25,32)
InChIKeyJCPTXMZTAZZLDQ-UHFFFAOYSA-N
XLogP1.12
TPSA126.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze trimethyl 8-methyl-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 8-methyl-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 8-methyl-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 75307875) is trimethyl 8-methyl-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 8-methyl-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 8-methyl-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)C3N(C)c4ccccc4C23CC1C(=O)OC.
What is the InChIKey of trimethyl 8-methyl-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 JCPTXMZTAZZLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O7/c1-6-11-25-23(32)28-15(19(29)33-3)12-24-13-9-7-8-10-14(13)27(2)18(24)16(20(30)34-4)17(21(31)35-5)26-22(24)28/h7-10,15,18H,6,11-12H2,1-5H3,(H,25,32).
What are the key properties of trimethyl 8-methyl-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 8-methyl-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 484.51 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 8-methyl-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 75307875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).