trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate

C25H28N2O9 — CID 162934116

IUPACtrimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate
SMILESCOC(=O)C1=C2N(C=CC=O)CC[C@@]23c2cccc(OC)c2N(C(=O)OC)[C@](O)(C(=O)OC)[C@@H]3CC1
InChIInChI=1S/C25H28N2O9/c1-33-17-8-5-7-16-19(17)27(23(31)36-4)25(32,22(30)35-3)18-10-9-15(21(29)34-2)20-24(16,18)11-13-26(20)12-6-14-28/h5-8,12,14,18,32H,9-11,13H2,1-4H3/t18-,24+,25-/m1/s1
InChIKeyHBGXWHCXKYSLJC-AYCKEJKLSA-N
MW500.50 g/mol
LogP1.64
Rot. Bonds5

About trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate

trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate (PubChem CID 162934116) has the molecular formula C25H28N2O9 and a molecular weight of 500.50 g/mol. Its IUPAC name is trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate
PubChem CID162934116
Molecular FormulaC25H28N2O9
Molecular Weight500.50 g/mol
Exact Mass500.18
IUPAC Nametrimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate
SMILESCOC(=O)C1=C2N(C=CC=O)CC[C@@]23c2cccc(OC)c2N(C(=O)OC)[C@](O)(C(=O)OC)[C@@H]3CC1
InChIInChI=1S/C25H28N2O9/c1-33-17-8-5-7-16-19(17)27(23(31)36-4)25(32,22(30)35-3)18-10-9-15(21(29)34-2)20-24(16,18)11-13-26(20)12-6-14-28/h5-8,12,14,18,32H,9-11,13H2,1-4H3/t18-,24+,25-/m1/s1
InChIKeyHBGXWHCXKYSLJC-AYCKEJKLSA-N
XLogP1.64
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate with MolForge

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Related Compounds

trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate
CID 24795516
methyl 3-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]benzoate
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dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate
CID 164679319
1-(2-methoxyphenyl)-N-(3-methoxyphenyl)cyclobutane-1-carboxamide
CID 110439026
methyl (1R,11R,17S,18S)-18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 162900075
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
1-hydroxy-4-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 18518702
1-(3-chlorophenyl)-3-[[1-(2-methoxyphenyl)cyclobutyl]methyl]urea
CID 110441168
methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate
CID 86877127
methyl 2-[(1R,9R,12S,19S)-8-formyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]-2-hydroxyacetate
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Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate?
The IUPAC name of trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate (CID 162934116) is trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate.
What is the SMILES notation for trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate?
The canonical SMILES for trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate is COC(=O)C1=C2N(C=CC=O)CC[C@@]23c2cccc(OC)c2N(C(=O)OC)[C@](O)(C(=O)OC)[C@@H]3CC1.
What is the InChIKey of trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate?
The InChIKey is HBGXWHCXKYSLJC-AYCKEJKLSA-N. The full InChI is InChI=1S/C25H28N2O9/c1-33-17-8-5-7-16-19(17)27(23(31)36-4)25(32,22(30)35-3)18-10-9-15(21(29)34-2)20-24(16,18)11-13-26(20)12-6-14-28/h5-8,12,14,18,32H,9-11,13H2,1-4H3/t18-,24+,25-/m1/s1.
What are the key properties of trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate?
trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate has a molecular weight of 500.50 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-(3-oxoprop-1-enyl)-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate is sourced from PubChem (CID 162934116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).