6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C27H25NO6 — CID 171320363

IUPAC6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCOc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=CC(=O)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C27H25NO6/c1-14-13-27(2,3)28-23-17(14)10-16(32-4)11-18(23)19(25(28)30)12-21(29)20-9-15-7-6-8-22(33-5)24(15)34-26(20)31/h6-12,14H,13H2,1-5H3
InChIKeyFCALLTZFTHDAAZ-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.71
Rot. Bonds4

About 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 171320363) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID171320363
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCOc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=CC(=O)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C27H25NO6/c1-14-13-27(2,3)28-23-17(14)10-16(32-4)11-18(23)19(25(28)30)12-21(29)20-9-15-7-6-8-22(33-5)24(15)34-26(20)31/h6-12,14H,13H2,1-5H3
InChIKeyFCALLTZFTHDAAZ-UHFFFAOYSA-N
XLogP4.71
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-(4-chlorophenyl)-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 171316467
(3E)-6-chloro-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 164664564
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 1070822
3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
CID 3137792
(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
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
CID 121017574
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
CID 1264861

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 171320363) is 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is COc1cc2c3c(c1)C(C)CC(C)(C)N3C(=O)C2=CC(=O)c1cc2cccc(OC)c2oc1=O.
What is the InChIKey of 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is FCALLTZFTHDAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-14-13-27(2,3)28-23-17(14)10-16(32-4)11-18(23)19(25(28)30)12-21(29)20-9-15-7-6-8-22(33-5)24(15)34-26(20)31/h6-12,14H,13H2,1-5H3.
What are the key properties of 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 459.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 171320363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).