8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one

C23H30N4O3S — CID 50834515

IUPAC8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one
SMILESCCCn1c(SCC(=O)N2CCCCC2C)nc2c3cc(OC)ccc3n(C)c2c1=O
InChIInChI=1S/C23H30N4O3S/c1-5-11-27-22(29)21-20(17-13-16(30-4)9-10-18(17)25(21)3)24-23(27)31-14-19(28)26-12-7-6-8-15(26)2/h9-10,13,15H,5-8,11-12,14H2,1-4H3
InChIKeyHXNKWSATFCZFNK-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.80
Rot. Bonds6

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

8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one (PubChem CID 50834515) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one
PubChem CID50834515
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one
SMILESCCCn1c(SCC(=O)N2CCCCC2C)nc2c3cc(OC)ccc3n(C)c2c1=O
InChIInChI=1S/C23H30N4O3S/c1-5-11-27-22(29)21-20(17-13-16(30-4)9-10-18(17)25(21)3)24-23(27)31-14-19(28)26-12-7-6-8-15(26)2/h9-10,13,15H,5-8,11-12,14H2,1-4H3
InChIKeyHXNKWSATFCZFNK-UHFFFAOYSA-N
XLogP3.80
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
CID 50834492
N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 92896963
N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 50834645
N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 50834568
7-chloro-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 7738120
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-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
10-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7558073
2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 22423832
1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7897202
1-(2-methylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3152924
dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 9374163

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one (CID 50834515) is 8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one is CCCn1c(SCC(=O)N2CCCCC2C)nc2c3cc(OC)ccc3n(C)c2c1=O.
What is the InChIKey of 8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one?
The InChIKey is HXNKWSATFCZFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-5-11-27-22(29)21-20(17-13-16(30-4)9-10-18(17)25(21)3)24-23(27)31-14-19(28)26-12-7-6-8-15(26)2/h9-10,13,15H,5-8,11-12,14H2,1-4H3.
What are the key properties of 8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one?
8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one has a molecular weight of 442.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 50834515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).