8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one

C23H30N4O3S — CID 46257701

IUPAC8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCCC(=O)N4CCCC(C)C4)c(=S)[nH]c3c2c1
InChIInChI=1S/C23H30N4O3S/c1-15-7-6-11-26(14-15)19(28)8-4-3-5-12-27-22(29)21-20(25-23(27)31)17-13-16(30-2)9-10-18(17)24-21/h9-10,13,15,24H,3-8,11-12,14H2,1-2H3,(H,25,31)
InChIKeyFIVMVPKADUOXRH-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.37
Rot. Bonds7

About 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one

8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one (PubChem CID 46257701) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
PubChem CID46257701
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCCC(=O)N4CCCC(C)C4)c(=S)[nH]c3c2c1
InChIInChI=1S/C23H30N4O3S/c1-15-7-6-11-26(14-15)19(28)8-4-3-5-12-27-22(29)21-20(25-23(27)31)17-13-16(30-2)9-10-18(17)24-21/h9-10,13,15,24H,3-8,11-12,14H2,1-2H3,(H,25,31)
InChIKeyFIVMVPKADUOXRH-UHFFFAOYSA-N
XLogP4.37
TPSA83.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.37
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'}

Analyze 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 46258078
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-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
The IUPAC name of 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one (CID 46257701) is 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
The canonical SMILES for 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(CCCCCC(=O)N4CCCC(C)C4)c(=S)[nH]c3c2c1.
What is the InChIKey of 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
The InChIKey is FIVMVPKADUOXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-15-7-6-11-26(14-15)19(28)8-4-3-5-12-27-22(29)21-20(25-23(27)31)17-13-16(30-2)9-10-18(17)24-21/h9-10,13,15,24H,3-8,11-12,14H2,1-2H3,(H,25,31).
What are the key properties of 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one?
8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one has a molecular weight of 442.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 46257701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).