methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate

C18H30N6O4 — CID 73327365

IUPACmethyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
SMILESCCCCCN1C(N2CCN(CC(=O)OC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H30N6O4/c1-4-5-6-7-24-14-15(21(2)18(27)20-16(14)26)19-17(24)23-10-8-22(9-11-23)12-13(25)28-3/h14-15H,4-12H2,1-3H3,(H,20,26,27)
InChIKeyNMKMBUNOHLVEBQ-UHFFFAOYSA-N
MW394.48 g/mol
LogP-0.48
Rot. Bonds6

About methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate

methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate (PubChem CID 73327365) has the molecular formula C18H30N6O4 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
PubChem CID73327365
Molecular FormulaC18H30N6O4
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC Namemethyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
SMILESCCCCCN1C(N2CCN(CC(=O)OC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H30N6O4/c1-4-5-6-7-24-14-15(21(2)18(27)20-16(14)26)19-17(24)23-10-8-22(9-11-23)12-13(25)28-3/h14-15H,4-12H2,1-3H3,(H,20,26,27)
InChIKeyNMKMBUNOHLVEBQ-UHFFFAOYSA-N
XLogP-0.48
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
tert-butyl 4-(3-cyano-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
CID 142690137
tert-butyl 4-(3-bromo-5-methoxy-2,6-dioxo-4H-purin-9-yl)piperidine-1-carboxylate
CID 142690156
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate (CID 73327365) is methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate is CCCCCN1C(N2CCN(CC(=O)OC)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
The InChIKey is NMKMBUNOHLVEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O4/c1-4-5-6-7-24-14-15(21(2)18(27)20-16(14)26)19-17(24)23-10-8-22(9-11-23)12-13(25)28-3/h14-15H,4-12H2,1-3H3,(H,20,26,27).
What are the key properties of methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate has a molecular weight of 394.48 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 73327365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).