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

C21H27N5O2 — CID 47010944

IUPAC3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1c3ccccc3CCC1C)n2C
InChIInChI=1S/C21H27N5O2/c1-4-5-12-25-19-18(20(27)23-21(25)28)24(3)17(22-19)13-26-14(2)10-11-15-8-6-7-9-16(15)26/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,27,28)
InChIKeyWBFADIZCNQQIRV-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.56
Rot. Bonds5

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

3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione (PubChem CID 47010944) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
PubChem CID47010944
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1c3ccccc3CCC1C)n2C
InChIInChI=1S/C21H27N5O2/c1-4-5-12-25-19-18(20(27)23-21(25)28)24(3)17(22-19)13-26-14(2)10-11-15-8-6-7-9-16(15)26/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,27,28)
InChIKeyWBFADIZCNQQIRV-UHFFFAOYSA-N
XLogP2.56
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione (CID 47010944) is 3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1c3ccccc3CCC1C)n2C.
What is the InChIKey of 3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione?
The InChIKey is WBFADIZCNQQIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-4-5-12-25-19-18(20(27)23-21(25)28)24(3)17(22-19)13-26-14(2)10-11-15-8-6-7-9-16(15)26/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,27,28).
What are the key properties of 3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione?
3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione has a molecular weight of 381.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 47010944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).