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

C22H30ClN5O7 — CID 15945735

IUPAC2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCOc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC.Cl
InChIInChI=1S/C22H29N5O7.ClH/c1-24(2)7-8-26-13-23-19-17(26)20(28)27(22(30)25(19)3)9-10-34-21(29)14-11-15(31-4)18(33-6)16(12-14)32-5;/h11-13H,7-10H2,1-6H3;1H
InChIKeyPYDGCZSBZONNLR-UHFFFAOYSA-N
MW511.96 g/mol
LogP0.76
Rot. Bonds10

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

2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride (PubChem CID 15945735) has the molecular formula C22H30ClN5O7 and a molecular weight of 511.96 g/mol. Its IUPAC name is 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
PubChem CID15945735
Molecular FormulaC22H30ClN5O7
Molecular Weight511.96 g/mol
Exact Mass511.18
IUPAC Name2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCOc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC.Cl
InChIInChI=1S/C22H29N5O7.ClH/c1-24(2)7-8-26-13-23-19-17(26)20(28)27(22(30)25(19)3)9-10-34-21(29)14-11-15(31-4)18(33-6)16(12-14)32-5;/h11-13H,7-10H2,1-6H3;1H
InChIKeyPYDGCZSBZONNLR-UHFFFAOYSA-N
XLogP0.76
TPSA119.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
The IUPAC name of 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride (CID 15945735) is 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride.
What is the SMILES notation for 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
The canonical SMILES for 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride is COc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC.Cl.
What is the InChIKey of 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
The InChIKey is PYDGCZSBZONNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O7.ClH/c1-24(2)7-8-26-13-23-19-17(26)20(28)27(22(30)25(19)3)9-10-34-21(29)14-11-15(31-4)18(33-6)16(12-14)32-5;/h11-13H,7-10H2,1-6H3;1H.
What are the key properties of 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride?
2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride has a molecular weight of 511.96 g/mol, XLogP of 0.76, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride is sourced from PubChem (CID 15945735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).