methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate

C25H21NO7 — CID 146048875

IUPACmethyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate
SMILESCOC(=O)CC(c1cc2cccc3c2n(c1=O)CC3)c1c(O)c(O)cc2c(C)cc(=O)oc12
InChIInChI=1S/C25H21NO7/c1-12-8-20(29)33-24-15(12)10-18(27)23(30)21(24)16(11-19(28)32-2)17-9-14-5-3-4-13-6-7-26(22(13)14)25(17)31/h3-5,8-10,16,27,30H,6-7,11H2,1-2H3
InChIKeyDZCVIOBTSCIFEZ-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate

methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate (PubChem CID 146048875) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate
PubChem CID146048875
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Namemethyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate
SMILESCOC(=O)CC(c1cc2cccc3c2n(c1=O)CC3)c1c(O)c(O)cc2c(C)cc(=O)oc12
InChIInChI=1S/C25H21NO7/c1-12-8-20(29)33-24-15(12)10-18(27)23(30)21(24)16(11-19(28)32-2)17-9-14-5-3-4-13-6-7-26(22(13)14)25(17)31/h3-5,8-10,16,27,30H,6-7,11H2,1-2H3
InChIKeyDZCVIOBTSCIFEZ-UHFFFAOYSA-N
XLogP3.08
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate?
The IUPAC name of methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate (CID 146048875) is methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate.
What is the SMILES notation for methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate?
The canonical SMILES for methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate is COC(=O)CC(c1cc2cccc3c2n(c1=O)CC3)c1c(O)c(O)cc2c(C)cc(=O)oc12.
What is the InChIKey of methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate?
The InChIKey is DZCVIOBTSCIFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c1-12-8-20(29)33-24-15(12)10-18(27)23(30)21(24)16(11-19(28)32-2)17-9-14-5-3-4-13-6-7-26(22(13)14)25(17)31/h3-5,8-10,16,27,30H,6-7,11H2,1-2H3.
What are the key properties of methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate?
methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate has a molecular weight of 447.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6,7-dihydroxy-4-methyl-2-oxochromen-8-yl)-3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)propanoate is sourced from PubChem (CID 146048875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).