(3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid

C23H27N3O5 — CID 130452465

IUPAC(3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid
SMILESCc1cc(C)cc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C(=O)O)N(C)C4=O)CCCC2)c1
InChIInChI=1S/C23H27N3O5/c1-13-8-14(2)10-15(9-13)23(6-4-5-7-23)11-17-24-20(28)19(27)18-21(29)25(3)16(22(30)31)12-26(17)18/h8-10,16,27H,4-7,11-12H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyGDJSXRJXVIFCLG-MRXNPFEDSA-N
MW425.49 g/mol
LogP2.16
Rot. Bonds4

About (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid

(3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid (PubChem CID 130452465) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid
PubChem CID130452465
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid
SMILESCc1cc(C)cc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C(=O)O)N(C)C4=O)CCCC2)c1
InChIInChI=1S/C23H27N3O5/c1-13-8-14(2)10-15(9-13)23(6-4-5-7-23)11-17-24-20(28)19(27)18-21(29)25(3)16(22(30)31)12-26(17)18/h8-10,16,27H,4-7,11-12H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyGDJSXRJXVIFCLG-MRXNPFEDSA-N
XLogP2.16
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451897
13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 130452401
6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430145
6-[[1-(3-ethyl-5-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452158
(3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452112
(3S)-9-hydroxy-3-methyl-6-[[1-(3-methylphenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451803
6-[[1-(4-fluoro-3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3,3-trimethyl-4H-pyrazino[1,2-c]pyrimidine-1,8-dione
CID 129285177
6-[(1-cyclohepta-1,3,6-trien-1-ylcyclopentyl)methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452448
(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451981
(3S)-6-[[1-[3-(2,3-dihydro-1,2-oxazol-4-yl)phenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452423
(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430220
(3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 145369820

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid?
The IUPAC name of (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid (CID 130452465) is (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid.
What is the SMILES notation for (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid?
The canonical SMILES for (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid is Cc1cc(C)cc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C(=O)O)N(C)C4=O)CCCC2)c1.
What is the InChIKey of (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid?
The InChIKey is GDJSXRJXVIFCLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-13-8-14(2)10-15(9-13)23(6-4-5-7-23)11-17-24-20(28)19(27)18-21(29)25(3)16(22(30)31)12-26(17)18/h8-10,16,27H,4-7,11-12H2,1-3H3,(H,30,31)/t16-/m1/s1.
What are the key properties of (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid?
(3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 130452465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).