dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate

C23H26N4O6 — CID 75307607

IUPACdimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate
SMILESC=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)C3N(C)c4ccccc4C23CC1CO
InChIInChI=1S/C23H26N4O6/c1-5-10-24-22(31)27-13(12-28)11-23-14-8-6-7-9-15(14)26(2)18(23)16(19(29)32-3)17(20(30)33-4)25-21(23)27/h5-9,13,18,28H,1,10-12H2,2-4H3,(H,24,31)
InChIKeyDKUBNFALDCGZOI-UHFFFAOYSA-N
MW454.48 g/mol
LogP0.72
Rot. Bonds5

About dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate

dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate (PubChem CID 75307607) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate
PubChem CID75307607
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Namedimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate
SMILESC=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)C3N(C)c4ccccc4C23CC1CO
InChIInChI=1S/C23H26N4O6/c1-5-10-24-22(31)27-13(12-28)11-23-14-8-6-7-9-15(14)26(2)18(23)16(19(29)32-3)17(20(30)33-4)25-21(23)27/h5-9,13,18,28H,1,10-12H2,2-4H3,(H,24,31)
InChIKeyDKUBNFALDCGZOI-UHFFFAOYSA-N
XLogP0.72
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate?
The IUPAC name of dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate (CID 75307607) is dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate?
The canonical SMILES for dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate is C=CCNC(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)C3N(C)c4ccccc4C23CC1CO.
What is the InChIKey of dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate?
The InChIKey is DKUBNFALDCGZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-5-10-24-22(31)27-13(12-28)11-23-14-8-6-7-9-15(14)26(2)18(23)16(19(29)32-3)17(20(30)33-4)25-21(23)27/h5-9,13,18,28H,1,10-12H2,2-4H3,(H,24,31).
What are the key properties of dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate?
dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate has a molecular weight of 454.48 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 15-(hydroxymethyl)-8-methyl-14-(prop-2-enylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate is sourced from PubChem (CID 75307607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).