11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

C17H23N3O6 — CID 90974568

IUPAC11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESCC(C)OCCN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)O)cn3CC12
InChIInChI=1S/C17H23N3O6/c1-10(2)26-7-6-18-4-3-5-20-12(18)9-19-8-11(17(24)25)14(21)15(22)13(19)16(20)23/h8,10,12,22H,3-7,9H2,1-2H3,(H,24,25)
InChIKeyZQMSQJVMZZLNSS-UHFFFAOYSA-N
MW365.39 g/mol
LogP0.16
Rot. Bonds5

About 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (PubChem CID 90974568) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.

Molecular Properties

Compound Name11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
PubChem CID90974568
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESCC(C)OCCN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)O)cn3CC12
InChIInChI=1S/C17H23N3O6/c1-10(2)26-7-6-18-4-3-5-20-12(18)9-19-8-11(17(24)25)14(21)15(22)13(19)16(20)23/h8,10,12,22H,3-7,9H2,1-2H3,(H,24,25)
InChIKeyZQMSQJVMZZLNSS-UHFFFAOYSA-N
XLogP0.16
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid with MolForge

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Related Compounds

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
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
3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90869095
(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-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594380
4-(3-methylbutyl)-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 164809827
9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91540634
5-hydroxy-1-(1,2,4-oxadiazol-3-ylmethyl)-4,6-dioxo-3-(3-propan-2-yloxypropyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 91323662
(7R)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 122696193
3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 170552348

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The IUPAC name of 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (CID 90974568) is 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.
What is the SMILES notation for 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The canonical SMILES for 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is CC(C)OCCN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)O)cn3CC12.
What is the InChIKey of 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The InChIKey is ZQMSQJVMZZLNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-10(2)26-7-6-18-4-3-5-20-12(18)9-19-8-11(17(24)25)14(21)15(22)13(19)16(20)23/h8,10,12,22H,3-7,9H2,1-2H3,(H,24,25).
What are the key properties of 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-9,12-dioxo-4-(2-propan-2-yloxyethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is sourced from PubChem (CID 90974568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).