(3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

C27H23NO5 — CID 164664507

IUPAC(3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCCOc1cc2c3c(c1)/C(=C/C(=O)c1cc4ccccc4oc1=O)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C27H23NO5/c1-5-32-17-11-18-15(2)14-27(3,4)28-24(18)19(12-17)20(25(28)30)13-22(29)21-10-16-8-6-7-9-23(16)33-26(21)31/h6-14H,5H2,1-4H3/b20-13-
InChIKeyDCKSHCHVHJWAGD-MOSHPQCFSA-N
MW441.48 g/mol
LogP5.00
Rot. Bonds4

About (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

(3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (PubChem CID 164664507) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.

Molecular Properties

Compound Name(3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
PubChem CID164664507
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name(3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCCOc1cc2c3c(c1)/C(=C/C(=O)c1cc4ccccc4oc1=O)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C27H23NO5/c1-5-32-17-11-18-15(2)14-27(3,4)28-24(18)19(12-17)20(25(28)30)13-22(29)21-10-16-8-6-7-9-23(16)33-26(21)31/h6-14H,5H2,1-4H3/b20-13-
InChIKeyDCKSHCHVHJWAGD-MOSHPQCFSA-N
XLogP5.00
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.00
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 (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The IUPAC name of (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (CID 164664507) is (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.
What is the SMILES notation for (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The canonical SMILES for (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is CCOc1cc2c3c(c1)/C(=C/C(=O)c1cc4ccccc4oc1=O)C(=O)N3C(C)(C)C=C2C.
What is the InChIKey of (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The InChIKey is DCKSHCHVHJWAGD-MOSHPQCFSA-N. The full InChI is InChI=1S/C27H23NO5/c1-5-32-17-11-18-15(2)14-27(3,4)28-24(18)19(12-17)20(25(28)30)13-22(29)21-10-16-8-6-7-9-23(16)33-26(21)31/h6-14H,5H2,1-4H3/b20-13-.
What are the key properties of (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
(3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one has a molecular weight of 441.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is sourced from PubChem (CID 164664507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).