3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C20H27N3O8 — CID 170552348

IUPAC3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCOC(CN1C(=O)c2c(O)c(=O)c(C(=O)O)cn2CC1C(=O)NC1CCCCC1)OC
InChIInChI=1S/C20H27N3O8/c1-30-14(31-2)10-23-13(18(26)21-11-6-4-3-5-7-11)9-22-8-12(20(28)29)16(24)17(25)15(22)19(23)27/h8,11,13-14,25H,3-7,9-10H2,1-2H3,(H,21,26)(H,28,29)
InChIKeyVYHBOACUYCLBRR-UHFFFAOYSA-N
MW437.45 g/mol
LogP0.14
Rot. Bonds7

About 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 170552348) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID170552348
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCOC(CN1C(=O)c2c(O)c(=O)c(C(=O)O)cn2CC1C(=O)NC1CCCCC1)OC
InChIInChI=1S/C20H27N3O8/c1-30-14(31-2)10-23-13(18(26)21-11-6-4-3-5-7-11)9-22-8-12(20(28)29)16(24)17(25)15(22)19(23)27/h8,11,13-14,25H,3-7,9-10H2,1-2H3,(H,21,26)(H,28,29)
InChIKeyVYHBOACUYCLBRR-UHFFFAOYSA-N
XLogP0.14
TPSA147.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(2-methoxy-2-oxoethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 164671643
(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 164671627
(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(3-morpholin-4-ylpropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 164671638
2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 150694577
3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90869095
2-cyclohexyl-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid
CID 10086707
3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91430889
(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
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
5-N-cyclooctyl-1-(2-methylpropyl)-4-oxo-3-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 26363662
4-(cyclohexylmethyl)-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 67471611
2-ethyl-9-hydroxy-3-(2-methoxyethyl)-1,8-dioxo-4H-pyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
CID 91153396

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 170552348) is 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is COC(CN1C(=O)c2c(O)c(=O)c(C(=O)O)cn2CC1C(=O)NC1CCCCC1)OC.
What is the InChIKey of 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is VYHBOACUYCLBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O8/c1-30-14(31-2)10-23-13(18(26)21-11-6-4-3-5-7-11)9-22-8-12(20(28)29)16(24)17(25)15(22)19(23)27/h8,11,13-14,25H,3-7,9-10H2,1-2H3,(H,21,26)(H,28,29).
What are the key properties of 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 170552348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).