2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride

C25H36ClN5O7 — CID 52993646

IUPAC2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCCN(CC)CCCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C.Cl
InChIInChI=1S/C25H35N5O7.ClH/c1-7-28(8-2)10-9-11-29-16-26-22-20(29)23(31)30(25(33)27(22)3)12-13-37-24(32)17-14-18(34-4)21(36-6)19(15-17)35-5;/h14-16H,7-13H2,1-6H3;1H
InChIKeyXURSLEDERHJAHK-UHFFFAOYSA-N
MW554.04 g/mol
LogP1.93
Rot. Bonds13

About 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride

2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride (PubChem CID 52993646) has the molecular formula C25H36ClN5O7 and a molecular weight of 554.04 g/mol. Its IUPAC name is 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
PubChem CID52993646
Molecular FormulaC25H36ClN5O7
Molecular Weight554.04 g/mol
Exact Mass553.23
IUPAC Name2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCCN(CC)CCCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C.Cl
InChIInChI=1S/C25H35N5O7.ClH/c1-7-28(8-2)10-9-11-29-16-26-22-20(29)23(31)30(25(33)27(22)3)12-13-37-24(32)17-14-18(34-4)21(36-6)19(15-17)35-5;/h14-16H,7-13H2,1-6H3;1H
InChIKeyXURSLEDERHJAHK-UHFFFAOYSA-N
XLogP1.93
TPSA119.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride with MolForge

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Related Compounds

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
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
CID 110176709
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
CID 3054253
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
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-[8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]ethyl 3,4,5-trimethoxybenzoate
CID 989411
N-[2-(diethylamino)ethyl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide;10-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]decanamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-3,4,5-trimethoxybenzamide
CID 54484532
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
The IUPAC name of 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride (CID 52993646) is 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride.
What is the SMILES notation for 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
The canonical SMILES for 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride is CCN(CC)CCCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C.Cl.
What is the InChIKey of 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
The InChIKey is XURSLEDERHJAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O7.ClH/c1-7-28(8-2)10-9-11-29-16-26-22-20(29)23(31)30(25(33)27(22)3)12-13-37-24(32)17-14-18(34-4)21(36-6)19(15-17)35-5;/h14-16H,7-13H2,1-6H3;1H.
What are the key properties of 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride has a molecular weight of 554.04 g/mol, XLogP of 1.93, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride is sourced from PubChem (CID 52993646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).