dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate

C24H27N3O6 — CID 16759728

IUPACdimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)C2CCC2)C3=N1
InChIInChI=1S/C24H27N3O6/c1-26-16-10-5-4-9-15(16)24-11-14(12-28)27(20(29)13-7-6-8-13)23(24)25-18(22(31)33-3)17(19(24)26)21(30)32-2/h4-5,9-10,13-14,19,28H,6-8,11-12H2,1-3H3/t14-,19-,24-/m0/s1
InChIKeyKFDRGMSHHLYOBP-ULNAFTNLSA-N
MW453.50 g/mol
LogP1.15
Rot. Bonds4

About dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate

dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate (PubChem CID 16759728) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-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 (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate
PubChem CID16759728
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Namedimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)C2CCC2)C3=N1
InChIInChI=1S/C24H27N3O6/c1-26-16-10-5-4-9-15(16)24-11-14(12-28)27(20(29)13-7-6-8-13)23(24)25-18(22(31)33-3)17(19(24)26)21(30)32-2/h4-5,9-10,13-14,19,28H,6-8,11-12H2,1-3H3/t14-,19-,24-/m0/s1
InChIKeyKFDRGMSHHLYOBP-ULNAFTNLSA-N
XLogP1.15
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-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 (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-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 (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate (CID 16759728) is dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-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 (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-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 (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)C2CCC2)C3=N1.
What is the InChIKey of dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate?
The InChIKey is KFDRGMSHHLYOBP-ULNAFTNLSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-26-16-10-5-4-9-15(16)24-11-14(12-28)27(20(29)13-7-6-8-13)23(24)25-18(22(31)33-3)17(19(24)26)21(30)32-2/h4-5,9-10,13-14,19,28H,6-8,11-12H2,1-3H3/t14-,19-,24-/m0/s1.
What are the key properties of dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11-dicarboxylate?
dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-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 453.50 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9R,15S)-14-(cyclobutanecarbonyl)-15-(hydroxymethyl)-8-methyl-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 16759728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).