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

C29H29N3O8 — CID 16759781

IUPACtrimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1
InChIInChI=1S/C29H29N3O8/c1-31-19-13-9-8-12-18(19)29-14-20(25(34)37-2)32(21(33)16-40-15-17-10-6-5-7-11-17)28(29)30-23(27(36)39-4)22(24(29)31)26(35)38-3/h5-13,20,24H,14-16H2,1-4H3/t20-,24-,29-/m0/s1
InChIKeyPTOKETCVROIEHH-LGONNFHISA-N
MW547.56 g/mol
LogP1.75
Rot. Bonds7

About 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

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 (PubChem CID 16759781) has the molecular formula C29H29N3O8 and a molecular weight of 547.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrimethyl (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
PubChem CID16759781
Molecular FormulaC29H29N3O8
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Nametrimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1
InChIInChI=1S/C29H29N3O8/c1-31-19-13-9-8-12-18(19)29-14-20(25(34)37-2)32(21(33)16-40-15-17-10-6-5-7-11-17)28(29)30-23(27(36)39-4)22(24(29)31)26(35)38-3/h5-13,20,24H,14-16H2,1-4H3/t20-,24-,29-/m0/s1
InChIKeyPTOKETCVROIEHH-LGONNFHISA-N
XLogP1.75
TPSA124.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)COCc2ccccc2)C3=N1.
What is the InChIKey of 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?
The InChIKey is PTOKETCVROIEHH-LGONNFHISA-N. The full InChI is InChI=1S/C29H29N3O8/c1-31-19-13-9-8-12-18(19)29-14-20(25(34)37-2)32(21(33)16-40-15-17-10-6-5-7-11-17)28(29)30-23(27(36)39-4)22(24(29)31)26(35)38-3/h5-13,20,24H,14-16H2,1-4H3/t20-,24-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 547.56 g/mol, XLogP of 1.75, 7 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-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 is sourced from PubChem (CID 16759781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).