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

C23H31N5O7 — CID 23605475

IUPAC2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCCN(C)C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C23H31N5O7/c1-25(2)8-7-9-27-14-24-20-18(27)21(29)28(23(31)26(20)3)10-11-35-22(30)15-12-16(32-4)19(34-6)17(13-15)33-5/h12-14H,7-11H2,1-6H3
InChIKeyBKGHLUSVAUNUKW-UHFFFAOYSA-N
MW489.53 g/mol
LogP0.73
Rot. Bonds11

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

2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate (PubChem CID 23605475) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
PubChem CID23605475
Molecular FormulaC23H31N5O7
Molecular Weight489.53 g/mol
Exact Mass489.22
IUPAC Name2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCCN(C)C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C23H31N5O7/c1-25(2)8-7-9-27-14-24-20-18(27)21(29)28(23(31)26(20)3)10-11-35-22(30)15-12-16(32-4)19(34-6)17(13-15)33-5/h12-14H,7-11H2,1-6H3
InChIKeyBKGHLUSVAUNUKW-UHFFFAOYSA-N
XLogP0.73
TPSA119.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
CID 52993646
diethyl-[2-[3-methyl-2,6-dioxo-1-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]purin-7-yl]ethyl]azanium
CID 4557040
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
CID 3054253
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
CID 110176709
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-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904610
7-[(2R)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904611
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
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
CID 55356166

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate (CID 23605475) is 2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCCN(C)C)n(C)c2=O)cc(OC)c1OC.
What is the InChIKey of 2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is BKGHLUSVAUNUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-25(2)8-7-9-27-14-24-20-18(27)21(29)28(23(31)26(20)3)10-11-35-22(30)15-12-16(32-4)19(34-6)17(13-15)33-5/h12-14H,7-11H2,1-6H3.
What are the key properties of 2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate?
2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 489.53 g/mol, XLogP of 0.73, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 23605475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).