trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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

C27H25N3O8 — CID 16759794

IUPACtrimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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
SMILESC=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIInChI=1S/C27H25N3O8/c1-5-12-29-16-10-7-6-9-15(16)27-14-17(23(32)35-2)30(22(31)18-11-8-13-38-18)26(27)28-20(25(34)37-4)19(21(27)29)24(33)36-3/h5-11,13,17,21H,1,12,14H2,2-4H3/t17-,21-,27-/m0/s1
InChIKeyCSALKRDODKTXOD-WNLMNSNFSA-N
MW519.51 g/mol
LogP1.99
Rot. Bonds6

About trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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

trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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 (PubChem CID 16759794) has the molecular formula C27H25N3O8 and a molecular weight of 519.51 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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.

Molecular Properties

Compound Nametrimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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
PubChem CID16759794
Molecular FormulaC27H25N3O8
Molecular Weight519.51 g/mol
Exact Mass519.16
IUPAC Nametrimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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
SMILESC=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIInChI=1S/C27H25N3O8/c1-5-12-29-16-10-7-6-9-15(16)27-14-17(23(32)35-2)30(22(31)18-11-8-13-38-18)26(27)28-20(25(34)37-4)19(21(27)29)24(33)36-3/h5-11,13,17,21H,1,12,14H2,2-4H3/t17-,21-,27-/m0/s1
InChIKeyCSALKRDODKTXOD-WNLMNSNFSA-N
XLogP1.99
TPSA127.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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?
The IUPAC name of trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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 16759794) is trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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.
What is the SMILES notation for trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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?
The canonical SMILES for trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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 is C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13.
What is the InChIKey of trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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?
The InChIKey is CSALKRDODKTXOD-WNLMNSNFSA-N. The full InChI is InChI=1S/C27H25N3O8/c1-5-12-29-16-10-7-6-9-15(16)27-14-17(23(32)35-2)30(22(31)18-11-8-13-38-18)26(27)28-20(25(34)37-4)19(21(27)29)24(33)36-3/h5-11,13,17,21H,1,12,14H2,2-4H3/t17-,21-,27-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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?
trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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 has a molecular weight of 519.51 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,9R,15S)-14-(furan-2-carbonyl)-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 is sourced from PubChem (CID 16759794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).