2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate

C25H34N6O8 — CID 989411

IUPAC2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C25H34N6O8/c1-27-21-19(22(33)28(2)25(27)35)31(24(26-21)30-8-6-29(7-9-30)10-12-32)11-13-39-23(34)16-14-17(36-3)20(38-5)18(15-16)37-4/h14-15,32H,6-13H2,1-5H3
InChIKeyQBZPGVMECXYQJL-UHFFFAOYSA-N
MW546.58 g/mol
LogP-0.57
Rot. Bonds10

About 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate

2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate (PubChem CID 989411) has the molecular formula C25H34N6O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
PubChem CID989411
Molecular FormulaC25H34N6O8
Molecular Weight546.58 g/mol
Exact Mass546.24
IUPAC Name2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C25H34N6O8/c1-27-21-19(22(33)28(2)25(27)35)31(24(26-21)30-8-6-29(7-9-30)10-12-32)11-13-39-23(34)16-14-17(36-3)20(38-5)18(15-16)37-4/h14-15,32H,6-13H2,1-5H3
InChIKeyQBZPGVMECXYQJL-UHFFFAOYSA-N
XLogP-0.57
TPSA142.52 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

2-[8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
CID 4026227
2-[8-[4-(3-hydroxypropyl)piperazin-4-ium-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate chloride
CID 44655614
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 1164045
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 92651890
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 986935
2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
CID 23605475
diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium
CID 4557040
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 137455498
2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
CID 52993646
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
CID 110176709
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate (CID 989411) is 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC.
What is the InChIKey of 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is QBZPGVMECXYQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O8/c1-27-21-19(22(33)28(2)25(27)35)31(24(26-21)30-8-6-29(7-9-30)10-12-32)11-13-39-23(34)16-14-17(36-3)20(38-5)18(15-16)37-4/h14-15,32H,6-13H2,1-5H3.
What are the key properties of 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate?
2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 546.58 g/mol, XLogP of -0.57, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 989411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).