2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate

C22H25NO4 — CID 1427031

IUPAC2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1c(C)c2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C22H25NO4/c1-13(2)21(24)26-11-8-16-14(3)18-12-15-6-4-9-23-10-5-7-17(19(15)23)20(18)27-22(16)25/h12H,1,4-11H2,2-3H3
InChIKeyXGRWLSXPAVVBJV-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.46
Rot. Bonds4

About 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate

2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate (PubChem CID 1427031) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate
PubChem CID1427031
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1c(C)c2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C22H25NO4/c1-13(2)21(24)26-11-8-16-14(3)18-12-15-6-4-9-23-10-5-7-17(19(15)23)20(18)27-22(16)25/h12H,1,4-11H2,2-3H3
InChIKeyXGRWLSXPAVVBJV-UHFFFAOYSA-N
XLogP3.46
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate (CID 1427031) is 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1c(C)c2cc3c4c(c2oc1=O)CCCN4CCC3.
What is the InChIKey of 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is XGRWLSXPAVVBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-13(2)21(24)26-11-8-16-14(3)18-12-15-6-4-9-23-10-5-7-17(19(15)23)20(18)27-22(16)25/h12H,1,4-11H2,2-3H3.
What are the key properties of 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate?
2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 367.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-5-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 1427031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).