(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

C24H31N3O3 — CID 130451803

IUPAC(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
SMILESCc1cccc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C)N(C(C)C)C4=O)CCCC2)c1
InChIInChI=1S/C24H31N3O3/c1-15(2)27-17(4)14-26-19(25-22(29)21(28)20(26)23(27)30)13-24(10-5-6-11-24)18-9-7-8-16(3)12-18/h7-9,12,15,17,28H,5-6,10-11,13-14H2,1-4H3/t17-/m0/s1
InChIKeyVLQLJEUSALDEDA-KRWDZBQOSA-N
MW409.53 g/mol
LogP3.56
Rot. Bonds4

About (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

(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 (PubChem CID 130451803) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130451803
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(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
SMILESCc1cccc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C)N(C(C)C)C4=O)CCCC2)c1
InChIInChI=1S/C24H31N3O3/c1-15(2)27-17(4)14-26-19(25-22(29)21(28)20(26)23(27)30)13-24(10-5-6-11-24)18-9-7-8-16(3)12-18/h7-9,12,15,17,28H,5-6,10-11,13-14H2,1-4H3/t17-/m0/s1
InChIKeyVLQLJEUSALDEDA-KRWDZBQOSA-N
XLogP3.56
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-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
(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-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451897
(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
6-[[1-(3,4-diethylphenyl)cyclohexyl]methyl]-9-hydroxy-2-methyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452103
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-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 145369820
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
9-hydroxy-2-methyl-6-[1-[1-(3-methylphenyl)cyclopentyl]ethyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430148
9-hydroxy-2-(oxetan-3-yl)-6-[(1-phenylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 86725973

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C)N(C(C)C)C4=O)CCCC2)c1.
What is the InChIKey of (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?
The InChIKey is VLQLJEUSALDEDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15(2)27-17(4)14-26-19(25-22(29)21(28)20(26)23(27)30)13-24(10-5-6-11-24)18-9-7-8-16(3)12-18/h7-9,12,15,17,28H,5-6,10-11,13-14H2,1-4H3/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130451803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).