11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

C20H21N3O6 — CID 90799930

IUPAC11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESCOc1ccc(CN2CCCN3C(=O)c4c(O)c(=O)c(C(=O)O)cn4CC23)cc1
InChIInChI=1S/C20H21N3O6/c1-29-13-5-3-12(4-6-13)9-21-7-2-8-23-15(21)11-22-10-14(20(27)28)17(24)18(25)16(22)19(23)26/h3-6,10,15,25H,2,7-9,11H2,1H3,(H,27,28)
InChIKeyBTIRFXLQTYLEPX-UHFFFAOYSA-N
MW399.40 g/mol
LogP0.95
Rot. Bonds4

About 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (PubChem CID 90799930) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.

Molecular Properties

Compound Name11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
PubChem CID90799930
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESCOc1ccc(CN2CCCN3C(=O)c4c(O)c(=O)c(C(=O)O)cn4CC23)cc1
InChIInChI=1S/C20H21N3O6/c1-29-13-5-3-12(4-6-13)9-21-7-2-8-23-15(21)11-22-10-14(20(27)28)17(24)18(25)16(22)19(23)26/h3-6,10,15,25H,2,7-9,11H2,1H3,(H,27,28)
InChIKeyBTIRFXLQTYLEPX-UHFFFAOYSA-N
XLogP0.95
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid with MolForge

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Related Compounds

4-(cyclohexylmethyl)-11-hydroxy-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 140800549
(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
CID 138618895
(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 164671627
(3S,6S)-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 91208249
(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 91565419
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-9,12-dioxo-11-phenoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71597605
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
(3R)-12-[3-(4-fluorophenyl)propanoyl]-10-hydroxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 157073078
2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
CID 91211888
(2S,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxamide
CID 102386977
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91430889

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The IUPAC name of 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (CID 90799930) is 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.
What is the SMILES notation for 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The canonical SMILES for 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is COc1ccc(CN2CCCN3C(=O)c4c(O)c(=O)c(C(=O)O)cn4CC23)cc1.
What is the InChIKey of 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The InChIKey is BTIRFXLQTYLEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-29-13-5-3-12(4-6-13)9-21-7-2-8-23-15(21)11-22-10-14(20(27)28)17(24)18(25)16(22)19(23)26/h3-6,10,15,25H,2,7-9,11H2,1H3,(H,27,28).
What are the key properties of 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is sourced from PubChem (CID 90799930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).