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

C24H34ClN5O7 — CID 16682462

IUPAC2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCCN(CC)CCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C.Cl
InChIInChI=1S/C24H33N5O7.ClH/c1-7-27(8-2)9-10-28-15-25-21-19(28)22(30)29(24(32)26(21)3)11-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5;/h13-15H,7-12H2,1-6H3;1H
InChIKeyJOZGGDBHTBQHCR-UHFFFAOYSA-N
MW540.02 g/mol
LogP1.54
Rot. Bonds12

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

2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride (PubChem CID 16682462) has the molecular formula C24H34ClN5O7 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
PubChem CID16682462
Molecular FormulaC24H34ClN5O7
Molecular Weight540.02 g/mol
Exact Mass539.21
IUPAC Name2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCCN(CC)CCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C.Cl
InChIInChI=1S/C24H33N5O7.ClH/c1-7-27(8-2)9-10-28-15-25-21-19(28)22(30)29(24(32)26(21)3)11-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5;/h13-15H,7-12H2,1-6H3;1H
InChIKeyJOZGGDBHTBQHCR-UHFFFAOYSA-N
XLogP1.54
TPSA119.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
The IUPAC name of 2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride (CID 16682462) is 2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride.
What is the SMILES notation for 2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
The canonical SMILES for 2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride is CCN(CC)CCn1cnc2c1c(=O)n(CCOC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n2C.Cl.
What is the InChIKey of 2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
The InChIKey is JOZGGDBHTBQHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7.ClH/c1-7-27(8-2)9-10-28-15-25-21-19(28)22(30)29(24(32)26(21)3)11-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5;/h13-15H,7-12H2,1-6H3;1H.
What are the key properties of 2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride has a molecular weight of 540.02 g/mol, XLogP of 1.54, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(diethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride is sourced from PubChem (CID 16682462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).