methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate

C19H18N2O7 — CID 135750130

IUPACmethyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate
SMILESCOC(=O)CC1Cc2c(O)c3c(c(O)c2C(C)O1)C(=O)c1c(cnn1C)C3=O
InChIInChI=1S/C19H18N2O7/c1-7-12-9(4-8(28-7)5-11(22)27-3)16(23)13-14(18(12)25)19(26)15-10(17(13)24)6-20-21(15)2/h6-8,23,25H,4-5H2,1-3H3
InChIKeyDNOYWLMEOALLLZ-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.17
Rot. Bonds2

About methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate

methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate (PubChem CID 135750130) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate
PubChem CID135750130
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Namemethyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate
SMILESCOC(=O)CC1Cc2c(O)c3c(c(O)c2C(C)O1)C(=O)c1c(cnn1C)C3=O
InChIInChI=1S/C19H18N2O7/c1-7-12-9(4-8(28-7)5-11(22)27-3)16(23)13-14(18(12)25)19(26)15-10(17(13)24)6-20-21(15)2/h6-8,23,25H,4-5H2,1-3H3
InChIKeyDNOYWLMEOALLLZ-UHFFFAOYSA-N
XLogP1.17
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate with MolForge

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Related Compounds

methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
methyl 2-[(6R,8R)-3-hydroxy-6-methyl-5,10-dioxo-8,9-dihydro-6H-pyrano[3,4-g]quinolin-8-yl]acetate
CID 10639170
2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 101237626
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004
(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
CID 162924594
methyl 2-[(6R,8R)-5,10-dimethoxy-6-methyl-4-oxo-1,6,8,9-tetrahydropyrano[3,4-g]quinolin-8-yl]acetate
CID 11810162
methyl 2-[(6R,8R)-6-methyl-5,10-dioxo-4-phenylmethoxy-8,9-dihydro-6H-pyrano[3,4-g]quinolin-8-yl]acetate
CID 10835231
methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate
CID 14580078
methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate
CID 142548480
methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate
CID 163005117
methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate
CID 159305181

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate?
The IUPAC name of methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate (CID 135750130) is methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate.
What is the SMILES notation for methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate?
The canonical SMILES for methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate is COC(=O)CC1Cc2c(O)c3c(c(O)c2C(C)O1)C(=O)c1c(cnn1C)C3=O.
What is the InChIKey of methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate?
The InChIKey is DNOYWLMEOALLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-7-12-9(4-8(28-7)5-11(22)27-3)16(23)13-14(18(12)25)19(26)15-10(17(13)24)6-20-21(15)2/h6-8,23,25H,4-5H2,1-3H3.
What are the key properties of methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate?
methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate has a molecular weight of 386.36 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate is sourced from PubChem (CID 135750130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).