3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione

C22H29N5O2 — CID 55410547

IUPAC3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1c3ccccc3CCC1C)n2CC
InChIInChI=1S/C22H29N5O2/c1-4-6-13-26-20-19(21(28)24-22(26)29)25(5-2)18(23-20)14-27-15(3)11-12-16-9-7-8-10-17(16)27/h7-10,15H,4-6,11-14H2,1-3H3,(H,24,28,29)
InChIKeyYZJUUYHBZVKYGZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.05
Rot. Bonds6

About 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione

3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione (PubChem CID 55410547) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
PubChem CID55410547
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1c3ccccc3CCC1C)n2CC
InChIInChI=1S/C22H29N5O2/c1-4-6-13-26-20-19(21(28)24-22(26)29)25(5-2)18(23-20)14-27-15(3)11-12-16-9-7-8-10-17(16)27/h7-10,15H,4-6,11-14H2,1-3H3,(H,24,28,29)
InChIKeyYZJUUYHBZVKYGZ-UHFFFAOYSA-N
XLogP3.05
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione (CID 55410547) is 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1c3ccccc3CCC1C)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione?
The InChIKey is YZJUUYHBZVKYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-6-13-26-20-19(21(28)24-22(26)29)25(5-2)18(23-20)14-27-15(3)11-12-16-9-7-8-10-17(16)27/h7-10,15H,4-6,11-14H2,1-3H3,(H,24,28,29).
What are the key properties of 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione has a molecular weight of 395.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 55410547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).