8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one

C22H28N4O3S — CID 46258078

IUPAC8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCCC(C)C4)c(=S)[nH]c3c2c1
InChIInChI=1S/C22H28N4O3S/c1-14-6-5-10-25(13-14)18(27)7-3-4-11-26-21(28)20-19(24-22(26)30)16-12-15(29-2)8-9-17(16)23-20/h8-9,12,14,23H,3-7,10-11,13H2,1-2H3,(H,24,30)
InChIKeyKUIIUGWHCGOQOL-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.98
Rot. Bonds6

About 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one

8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one (PubChem CID 46258078) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
PubChem CID46258078
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCCC(C)C4)c(=S)[nH]c3c2c1
InChIInChI=1S/C22H28N4O3S/c1-14-6-5-10-25(13-14)18(27)7-3-4-11-26-21(28)20-19(24-22(26)30)16-12-15(29-2)8-9-17(16)23-20/h8-9,12,14,23H,3-7,10-11,13H2,1-2H3,(H,24,30)
InChIKeyKUIIUGWHCGOQOL-UHFFFAOYSA-N
XLogP3.98
TPSA83.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 46257701
N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 2135080
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide
CID 92666888
N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258025
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 92666890
N-[(4-chlorophenyl)methyl]-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258040
N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 92666840
3-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92666823
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 46258021
3-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 46257854
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4619820
3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 46674519

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one (CID 46258078) is 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCCC(C)C4)c(=S)[nH]c3c2c1.
What is the InChIKey of 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
The InChIKey is KUIIUGWHCGOQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-14-6-5-10-25(13-14)18(27)7-3-4-11-26-21(28)20-19(24-22(26)30)16-12-15(29-2)8-9-17(16)23-20/h8-9,12,14,23H,3-7,10-11,13H2,1-2H3,(H,24,30).
What are the key properties of 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one has a molecular weight of 428.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 46258078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).