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

C23H25N3O7 — CID 164671627

IUPAC(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCOc1ccc(N2C(=O)c3c(O)c(=O)c(C(=O)O)cn3C[C@@H]2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H25N3O7/c1-33-15-9-7-14(8-10-15)26-17(21(29)24-13-5-3-2-4-6-13)12-25-11-16(23(31)32)19(27)20(28)18(25)22(26)30/h7-11,13,17,28H,2-6,12H2,1H3,(H,24,29)(H,31,32)/t17-/m1/s1
InChIKeyGMALDBMLSRSKNX-QGZVFWFLSA-N
MW455.47 g/mol
LogP1.74
Rot. Bonds5

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

(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 164671627) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is (3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID164671627
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCOc1ccc(N2C(=O)c3c(O)c(=O)c(C(=O)O)cn3C[C@@H]2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H25N3O7/c1-33-15-9-7-14(8-10-15)26-17(21(29)24-13-5-3-2-4-6-13)12-25-11-16(23(31)32)19(27)20(28)18(25)22(26)30/h7-11,13,17,28H,2-6,12H2,1H3,(H,24,29)(H,31,32)/t17-/m1/s1
InChIKeyGMALDBMLSRSKNX-QGZVFWFLSA-N
XLogP1.74
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 170552348
N-cyclohexyl-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 15993815
(2S,3S)-N-cyclohexyl-1-(4-methoxyphenyl)-6-oxo-2-phenylpiperidine-3-carboxamide
CID 9398550
N-cyclopentyl-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 43007439
4-(cyclohexylamino)-2-ethyl-1-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylic acid
CID 175265380
4-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229943
N-cyclohexyl-1-(4-methoxyphenyl)-6-oxopyridine-3-carboxamide
CID 91945533
(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461962
(3R)-N-cyclohexyl-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9394498
2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 150694577
(2S)-N-cyclobutyl-4-(4-methoxyphenyl)piperazine-2-carboxamide
CID 125018385

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of (3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 164671627) is (3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is COc1ccc(N2C(=O)c3c(O)c(=O)c(C(=O)O)cn3C[C@@H]2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is GMALDBMLSRSKNX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-33-15-9-7-14(8-10-15)26-17(21(29)24-13-5-3-2-4-6-13)12-25-11-16(23(31)32)19(27)20(28)18(25)22(26)30/h7-11,13,17,28H,2-6,12H2,1H3,(H,24,29)(H,31,32)/t17-/m1/s1.
What are the key properties of (3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 164671627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).