8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione

C22H31N5O3 — CID 11464110

IUPAC8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione
SMILESCCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1c(OC)ccnc1C
InChIInChI=1S/C22H31N5O3/c1-7-10-15(11-8-2)26-17(9-3)24-20-19(26)21(28)25(5)22(29)27(20)18-14(4)23-13-12-16(18)30-6/h12-13,15H,7-11H2,1-6H3
InChIKeyQYMNDZLSWZLTJP-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.30
Rot. Bonds8

About 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione

8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione (PubChem CID 11464110) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione
PubChem CID11464110
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione
SMILESCCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1c(OC)ccnc1C
InChIInChI=1S/C22H31N5O3/c1-7-10-15(11-8-2)26-17(9-3)24-20-19(26)21(28)25(5)22(29)27(20)18-14(4)23-13-12-16(18)30-6/h12-13,15H,7-11H2,1-6H3
InChIKeyQYMNDZLSWZLTJP-UHFFFAOYSA-N
XLogP3.30
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione?
The IUPAC name of 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione (CID 11464110) is 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione.
What is the SMILES notation for 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione?
The canonical SMILES for 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione is CCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1c(OC)ccnc1C.
What is the InChIKey of 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione?
The InChIKey is QYMNDZLSWZLTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-7-10-15(11-8-2)26-17(9-3)24-20-19(26)21(28)25(5)22(29)27(20)18-14(4)23-13-12-16(18)30-6/h12-13,15H,7-11H2,1-6H3.
What are the key properties of 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione?
8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione has a molecular weight of 413.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-heptan-4-yl-3-(4-methoxy-2-methyl-3-pyridinyl)-1-methylpurine-2,6-dione is sourced from PubChem (CID 11464110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).