10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C45H50N2O5 — CID 149032617

IUPAC10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(/C=C2\CC/C(=C\c4cc5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)C2=O)c(=O)oc31
InChIInChI=1S/C45H50N2O5/c1-42(2)11-15-46-17-13-44(5,6)33-35(46)31(42)23-27-21-29(40(49)51-38(27)33)19-25-9-10-26(37(25)48)20-30-22-28-24-32-36-34(39(28)52-41(30)50)45(7,8)14-18-47(36)16-12-43(32,3)4/h19-24H,9-18H2,1-8H3/b25-19+,26-20+
InChIKeyQFXSQSNRRFGSLD-FQHZWJPGSA-N
MW698.90 g/mol
LogP9.07
Rot. Bonds2

About 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 149032617) has the molecular formula C45H50N2O5 and a molecular weight of 698.90 g/mol. Its IUPAC name is 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID149032617
Molecular FormulaC45H50N2O5
Molecular Weight698.90 g/mol
Exact Mass698.37
IUPAC Name10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(/C=C2\CC/C(=C\c4cc5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)C2=O)c(=O)oc31
InChIInChI=1S/C45H50N2O5/c1-42(2)11-15-46-17-13-44(5,6)33-35(46)31(42)23-27-21-29(40(49)51-38(27)33)19-25-9-10-26(37(25)48)20-30-22-28-24-32-36-34(39(28)52-41(30)50)45(7,8)14-18-47(36)16-12-43(32,3)4/h19-24H,9-18H2,1-8H3/b25-19+,26-20+
InChIKeyQFXSQSNRRFGSLD-FQHZWJPGSA-N
XLogP9.07
TPSA83.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.90
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 149032617) is 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-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 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(/C=C2\CC/C(=C\c4cc5cc6c7c(c5oc4=O)C(C)(C)CCN7CCC6(C)C)C2=O)c(=O)oc31.
What is the InChIKey of 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is QFXSQSNRRFGSLD-FQHZWJPGSA-N. The full InChI is InChI=1S/C45H50N2O5/c1-42(2)11-15-46-17-13-44(5,6)33-35(46)31(42)23-27-21-29(40(49)51-38(27)33)19-25-9-10-26(37(25)48)20-30-22-28-24-32-36-34(39(28)52-41(30)50)45(7,8)14-18-47(36)16-12-43(32,3)4/h19-24H,9-18H2,1-8H3/b25-19+,26-20+.
What are the key properties of 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-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 698.90 g/mol, XLogP of 9.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-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 149032617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).