2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one

C22H28N4O3S — CID 50834492

IUPAC2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1C
InChIInChI=1S/C22H28N4O3S/c1-5-14-8-6-7-11-26(14)18(27)13-30-22-23-19-16-12-15(29-4)9-10-17(16)24(2)20(19)21(28)25(22)3/h9-10,12,14H,5-8,11,13H2,1-4H3
InChIKeyFCMONVHZJQRRIM-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.32
Rot. Bonds5

About 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one

2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one (PubChem CID 50834492) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
PubChem CID50834492
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1C
InChIInChI=1S/C22H28N4O3S/c1-5-14-8-6-7-11-26(14)18(27)13-30-22-23-19-16-12-15(29-4)9-10-17(16)24(2)20(19)21(28)25(22)3/h9-10,12,14H,5-8,11,13H2,1-4H3
InChIKeyFCMONVHZJQRRIM-UHFFFAOYSA-N
XLogP3.32
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one with MolForge

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Related Compounds

8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one
CID 50834515
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
CID 50834580
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 112776813
8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 7116813
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 2155542
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4126072
1-(2-ethylpiperidin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 46677149
1-(2-ethylpiperidin-1-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4303296
N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 92896963
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33335707
8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3189513
7-ethyl-8-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 7116557

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one (CID 50834492) is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one is CCC1CCCCN1C(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1C.
What is the InChIKey of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one?
The InChIKey is FCMONVHZJQRRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-5-14-8-6-7-11-26(14)18(27)13-30-22-23-19-16-12-15(29-4)9-10-17(16)24(2)20(19)21(28)25(22)3/h9-10,12,14H,5-8,11,13H2,1-4H3.
What are the key properties of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one?
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one has a molecular weight of 428.56 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 50834492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).