5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C29H29N3O6 — CID 91280740

IUPAC5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILES[C-]#[N+]c1c(O)n(C(=C)OO)c(=O)c(=Cc2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)c1=C
InChIInChI=1S/C29H29N3O6/c1-15-19(25(33)32(16(2)38-36)26(34)22(15)30-7)13-18-12-17-14-20-23-21(24(17)37-27(18)35)29(5,6)9-11-31(23)10-8-28(20,3)4/h12-14,34,36H,1-2,8-11H2,3-6H3
InChIKeyHHHMFEIYIPZFAB-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.54
Rot. Bonds3

About 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 91280740) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID91280740
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Name5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILES[C-]#[N+]c1c(O)n(C(=C)OO)c(=O)c(=Cc2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)c1=C
InChIInChI=1S/C29H29N3O6/c1-15-19(25(33)32(16(2)38-36)26(34)22(15)30-7)13-18-12-17-14-20-23-21(24(17)37-27(18)35)29(5,6)9-11-31(23)10-8-28(20,3)4/h12-14,34,36H,1-2,8-11H2,3-6H3
InChIKeyHHHMFEIYIPZFAB-UHFFFAOYSA-N
XLogP3.54
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 91280740) is 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is [C-]#[N+]c1c(O)n(C(=C)OO)c(=O)c(=Cc2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)c1=C.
What is the InChIKey of 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is HHHMFEIYIPZFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-15-19(25(33)32(16(2)38-36)26(34)22(15)30-7)13-18-12-17-14-20-23-21(24(17)37-27(18)35)29(5,6)9-11-31(23)10-8-28(20,3)4/h12-14,34,36H,1-2,8-11H2,3-6H3.
What are the key properties of 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 515.57 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 91280740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).