[[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate

C25H31N3O5 — CID 130430341

IUPAC[[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate
SMILESCC(=O)OC(c1nc(=O)c(O)c2n1C[C@H](C)N(C)C2=O)C1(c2cc(C)cc(C)c2)CCCC1
InChIInChI=1S/C25H31N3O5/c1-14-10-15(2)12-18(11-14)25(8-6-7-9-25)21(33-17(4)29)22-26-23(31)20(30)19-24(32)27(5)16(3)13-28(19)22/h10-12,16,21,30H,6-9,13H2,1-5H3/t16-,21?/m0/s1
InChIKeyGUNAPXGJRRWNAD-BJQOMGFOSA-N
MW453.54 g/mol
LogP3.16
Rot. Bonds4

About [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate

[[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate (PubChem CID 130430341) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate.

Molecular Properties

Compound Name[[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate
PubChem CID130430341
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name[[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate
SMILESCC(=O)OC(c1nc(=O)c(O)c2n1C[C@H](C)N(C)C2=O)C1(c2cc(C)cc(C)c2)CCCC1
InChIInChI=1S/C25H31N3O5/c1-14-10-15(2)12-18(11-14)25(8-6-7-9-25)21(33-17(4)29)22-26-23(31)20(30)19-24(32)27(5)16(3)13-28(19)22/h10-12,16,21,30H,6-9,13H2,1-5H3/t16-,21?/m0/s1
InChIKeyGUNAPXGJRRWNAD-BJQOMGFOSA-N
XLogP3.16
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate with MolForge

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Related Compounds

(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-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451897
(3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one
CID 130452463
(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
(3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430293
6-ethyl-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 145369723
9-hydroxy-2-methyl-6-[1-[1-(3-methylphenyl)cyclopentyl]ethyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430148
6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451453
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)-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
(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
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

Frequently Asked Questions

What is the IUPAC name of [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate?
The IUPAC name of [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate (CID 130430341) is [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate.
What is the SMILES notation for [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate?
The canonical SMILES for [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate is CC(=O)OC(c1nc(=O)c(O)c2n1C[C@H](C)N(C)C2=O)C1(c2cc(C)cc(C)c2)CCCC1.
What is the InChIKey of [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate?
The InChIKey is GUNAPXGJRRWNAD-BJQOMGFOSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-14-10-15(2)12-18(11-14)25(8-6-7-9-25)21(33-17(4)29)22-26-23(31)20(30)19-24(32)27(5)16(3)13-28(19)22/h10-12,16,21,30H,6-9,13H2,1-5H3/t16-,21?/m0/s1.
What are the key properties of [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate?
[[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate has a molecular weight of 453.54 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate is sourced from PubChem (CID 130430341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).