8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione

C28H33N5O4 — CID 167100115

IUPAC8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCC1=C(c2nc3c(c(=O)n(CCCO)c(=O)n3CC)n2CC2=C=C=CC=C2)CCC(OC2CCC2)=N1
InChIInChI=1S/C28H33N5O4/c1-3-22-21(14-15-23(29-22)37-20-12-8-13-20)25-30-26-24(33(25)18-19-10-6-5-7-11-19)27(35)32(16-9-17-34)28(36)31(26)4-2/h5-6,10,20,34H,3-4,8-9,12-18H2,1-2H3
InChIKeyKCTFJFLTOVSLDW-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.45
Rot. Bonds9

About 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione

8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 167100115) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
PubChem CID167100115
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCC1=C(c2nc3c(c(=O)n(CCCO)c(=O)n3CC)n2CC2=C=C=CC=C2)CCC(OC2CCC2)=N1
InChIInChI=1S/C28H33N5O4/c1-3-22-21(14-15-23(29-22)37-20-12-8-13-20)25-30-26-24(33(25)18-19-10-6-5-7-11-19)27(35)32(16-9-17-34)28(36)31(26)4-2/h5-6,10,20,34H,3-4,8-9,12-18H2,1-2H3
InChIKeyKCTFJFLTOVSLDW-UHFFFAOYSA-N
XLogP3.45
TPSA103.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
The IUPAC name of 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione (CID 167100115) is 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
The canonical SMILES for 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione is CCC1=C(c2nc3c(c(=O)n(CCCO)c(=O)n3CC)n2CC2=C=C=CC=C2)CCC(OC2CCC2)=N1.
What is the InChIKey of 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
The InChIKey is KCTFJFLTOVSLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-3-22-21(14-15-23(29-22)37-20-12-8-13-20)25-30-26-24(33(25)18-19-10-6-5-7-11-19)27(35)32(16-9-17-34)28(36)31(26)4-2/h5-6,10,20,34H,3-4,8-9,12-18H2,1-2H3.
What are the key properties of 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 503.60 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclobutyloxy-6-ethyl-3,4-dihydropyridin-5-yl)-7-(cyclohexa-1,2,3,5-tetraen-1-ylmethyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 167100115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).