N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide

C20H25N5O6 — CID 3054253

IUPACN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C20H25N5O6/c1-23-17-15(19(27)24(2)20(23)28)25(11-22-17)8-6-7-21-18(26)12-9-13(29-3)16(31-5)14(10-12)30-4/h9-11H,6-8H2,1-5H3,(H,21,26)
InChIKeyNYQNDZXHHNFPLO-UHFFFAOYSA-N
MW431.45 g/mol
LogP0.28
Rot. Bonds8

About N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide

N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide (PubChem CID 3054253) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
PubChem CID3054253
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC NameN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C20H25N5O6/c1-23-17-15(19(27)24(2)20(23)28)25(11-22-17)8-6-7-21-18(26)12-9-13(29-3)16(31-5)14(10-12)30-4/h9-11H,6-8H2,1-5H3,(H,21,26)
InChIKeyNYQNDZXHHNFPLO-UHFFFAOYSA-N
XLogP0.28
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide
CID 53470944
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
CID 110176709
3,4,5-trimethoxy-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzamide
CID 90556292
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
3,4,5-trimethoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394118
N-(4-bromopentyl)-3,4,5-trimethoxybenzamide
CID 106131338
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate
CID 3771583
2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
CID 52993646

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide (CID 3054253) is N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC.
What is the InChIKey of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide?
The InChIKey is NYQNDZXHHNFPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-23-17-15(19(27)24(2)20(23)28)25(11-22-17)8-6-7-21-18(26)12-9-13(29-3)16(31-5)14(10-12)30-4/h9-11H,6-8H2,1-5H3,(H,21,26).
What are the key properties of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide?
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide has a molecular weight of 431.45 g/mol, XLogP of 0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3054253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).