[3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione

C51H69N7O16 — CID 3080653

IUPAC[3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESC/N=C(\CCOC(=O)c1cc(OC)c(OC)c(OC)c1)CC/C(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)=N\C.CCN(CC)C(=O)c1ccc(O)c(OC)c1.Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIInChI=1S/C30H40N2O10.C12H17NO3.C9H12N4O3/c1-31-21(11-13-41-29(33)19-15-23(35-3)27(39-7)24(16-19)36-4)9-10-22(32-2)12-14-42-30(34)20-17-25(37-5)28(40-8)26(18-20)38-6;1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3;1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h15-18H,9-14H2,1-8H3;6-8,14H,4-5H2,1-3H3;5,14H,3-4H2,1-2H3/b31-21-,32-22+;;
InChIKeyCJIRYEUCSABKOK-KZPBHSKXSA-N
MW1036.15 g/mol
LogP4.76
Rot. Bonds23

About [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione

[3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3080653) has the molecular formula C51H69N7O16 and a molecular weight of 1036.15 g/mol. Its IUPAC name is [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name[3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3080653
Molecular FormulaC51H69N7O16
Molecular Weight1036.15 g/mol
Exact Mass1035.48
IUPAC Name[3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESC/N=C(\CCOC(=O)c1cc(OC)c(OC)c(OC)c1)CC/C(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)=N\C.CCN(CC)C(=O)c1ccc(O)c(OC)c1.Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIInChI=1S/C30H40N2O10.C12H17NO3.C9H12N4O3/c1-31-21(11-13-41-29(33)19-15-23(35-3)27(39-7)24(16-19)36-4)9-10-22(32-2)12-14-42-30(34)20-17-25(37-5)28(40-8)26(18-20)38-6;1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3;1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h15-18H,9-14H2,1-8H3;6-8,14H,4-5H2,1-3H3;5,14H,3-4H2,1-2H3/b31-21-,32-22+;;
InChIKeyCJIRYEUCSABKOK-KZPBHSKXSA-N
XLogP4.76
TPSA264.52 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.15
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione (CID 3080653) is [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is C/N=C(\CCOC(=O)c1cc(OC)c(OC)c(OC)c1)CC/C(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)=N\C.CCN(CC)C(=O)c1ccc(O)c(OC)c1.Cn1c(=O)c2c(ncn2CCO)n(C)c1=O.
What is the InChIKey of [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is CJIRYEUCSABKOK-KZPBHSKXSA-N. The full InChI is InChI=1S/C30H40N2O10.C12H17NO3.C9H12N4O3/c1-31-21(11-13-41-29(33)19-15-23(35-3)27(39-7)24(16-19)36-4)9-10-22(32-2)12-14-42-30(34)20-17-25(37-5)28(40-8)26(18-20)38-6;1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3;1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h15-18H,9-14H2,1-8H3;6-8,14H,4-5H2,1-3H3;5,14H,3-4H2,1-2H3/b31-21-,32-22+;;.
What are the key properties of [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
[3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 1036.15 g/mol, XLogP of 4.76, 23 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-bis(methylimino)-8-(3,4,5-trimethoxybenzoyl)oxyoctyl] 3,4,5-trimethoxybenzoate;N,N-diethyl-4-hydroxy-3-methoxybenzamide;7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3080653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).