trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

C32H31N3O8 — CID 16759796

IUPACtrimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)COCc4ccccc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIInChI=1S/C32H31N3O8/c1-5-6-16-34-22-15-11-10-14-21(22)32-17-23(28(37)40-2)35(24(36)19-43-18-20-12-8-7-9-13-20)31(32)33-26(30(39)42-4)25(27(32)34)29(38)41-3/h7-15,23,27H,16-19H2,1-4H3/t23-,27-,32-/m0/s1
InChIKeyCNQVWHAJBJQMGK-BHRZLAGCSA-N
MW585.61 g/mol
LogP2.14
Rot. Bonds8

About trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 16759796) has the molecular formula C32H31N3O8 and a molecular weight of 585.61 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-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 (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID16759796
Molecular FormulaC32H31N3O8
Molecular Weight585.61 g/mol
Exact Mass585.21
IUPAC Nametrimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)COCc4ccccc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIInChI=1S/C32H31N3O8/c1-5-6-16-34-22-15-11-10-14-21(22)32-17-23(28(37)40-2)35(24(36)19-43-18-20-12-8-7-9-13-20)31(32)33-26(30(39)42-4)25(27(32)34)29(38)41-3/h7-15,23,27H,16-19H2,1-4H3/t23-,27-,32-/m0/s1
InChIKeyCNQVWHAJBJQMGK-BHRZLAGCSA-N
XLogP2.14
TPSA124.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-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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Related Compounds

trimethyl (1S,9R,15S)-8-methyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759781
trimethyl (1S,9R,15S)-8-benzyl-14-(thiophene-2-carbonyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759770
14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate
CID 16759804
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
trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759836
CID 53315913
CID 53315913
10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-14-(4-cyanophenyl)sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 53315944
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
10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 53315928
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
CID 53315923
CID 53315923
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

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-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 (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (CID 16759796) is trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-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 (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-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 (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)COCc4ccccc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13.
What is the InChIKey of trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-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 CNQVWHAJBJQMGK-BHRZLAGCSA-N. The full InChI is InChI=1S/C32H31N3O8/c1-5-6-16-34-22-15-11-10-14-21(22)32-17-23(28(37)40-2)35(24(36)19-43-18-20-12-8-7-9-13-20)31(32)33-26(30(39)42-4)25(27(32)34)29(38)41-3/h7-15,23,27H,16-19H2,1-4H3/t23-,27-,32-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-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 585.61 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-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 16759796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).