10,10,16,16-tetramethyl-5-[3-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)prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C41H46N2O5 — CID 76563724

About 10,10,16,16-tetramethyl-5-[3-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)prop-1-enyl]-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-[3-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)prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 76563724) has the molecular formula C41H46N2O5 and a molecular weight of 646.83 g/mol. Its IUPAC name is 10,10,16,16-tetramethyl-5-[3-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)prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

• Compound Name: 10,10,16,16-tetramethyl-5-[3-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)prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• PubChem CID: 76563724
• Molecular Formula: C41H46N2O5
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.34
• IUPAC Name: 10,10,16,16-tetramethyl-5-[3-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)prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(C=CC(=O)c2cc4cc5c6c(c4oc2=O)C(C)(C)CCN6CCC5(C)C)c(=O)oc31
• InChI: InChI=1S/C41H46N2O5/c1-38(2)11-15-42-17-13-40(5,6)30-32(42)27(38)21-24-19-23(36(45)47-34(24)30)9-10-29(44)26-20-25-22-28-33-31(35(25)48-37(26)46)41(7,8)14-18-43(33)16-12-39(28,3)4/h9-10,19-22H,11-18H2,1-8H3
• InChIKey: ZPBJCSHIAGLCHU-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 83.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,10,16,16-tetramethyl-5-[3-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)prop-1-enyl]-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-[3-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)prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 76563724) is 10,10,16,16-tetramethyl-5-[3-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)prop-1-enyl]-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-[3-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)prop-1-enyl]-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-[3-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)prop-1-enyl]-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=CC(=O)c2cc4cc5c6c(c4oc2=O)C(C)(C)CCN6CCC5(C)C)c(=O)oc31.

What is the InChIKey of 10,10,16,16-tetramethyl-5-[3-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)prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The InChIKey is ZPBJCSHIAGLCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O5/c1-38(2)11-15-42-17-13-40(5,6)30-32(42)27(38)21-24-19-23(36(45)47-34(24)30)9-10-29(44)26-20-25-22-28-33-31(35(25)48-37(26)46)41(7,8)14-18-43(33)16-12-39(28,3)4/h9-10,19-22H,11-18H2,1-8H3.

What are the key properties of 10,10,16,16-tetramethyl-5-[3-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)prop-1-enyl]-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-[3-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)prop-1-enyl]-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 646.83 g/mol, XLogP of 8.13, 3 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-[3-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)prop-1-enyl]-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 76563724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).