N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide

C25H22N6O5 — CID 50830597

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
SMILESCCc1noc(Cn2cnc3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCCO5)c3c2=O)n1
InChIInChI=1S/C25H22N6O5/c1-2-20-28-22(36-29-20)13-30-14-26-23-16-5-3-4-6-17(16)31(24(23)25(30)33)12-21(32)27-15-7-8-18-19(11-15)35-10-9-34-18/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,27,32)
InChIKeyLJHFOQXVCCIYPC-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.75
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide (PubChem CID 50830597) has the molecular formula C25H22N6O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
PubChem CID50830597
Molecular FormulaC25H22N6O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
SMILESCCc1noc(Cn2cnc3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCCO5)c3c2=O)n1
InChIInChI=1S/C25H22N6O5/c1-2-20-28-22(36-29-20)13-30-14-26-23-16-5-3-4-6-17(16)31(24(23)25(30)33)12-21(32)27-15-7-8-18-19(11-15)35-10-9-34-18/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,27,32)
InChIKeyLJHFOQXVCCIYPC-UHFFFAOYSA-N
XLogP2.75
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide 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

N-(2,3-dimethylphenyl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830579
methyl 2-[[2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetyl]amino]benzoate
CID 50830378
2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50830409
2-[4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50830544
N-(3-chloro-4-methylphenyl)-2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830565
2-[8-methyl-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50831931
N-(2-ethoxyphenyl)-2-[4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
CID 50830602
N-(3-chlorophenyl)-2-[8-methyl-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
CID 50831880
N-(3-chloro-2-methylphenyl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50832053
2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 50830620
N-(3-ethylphenyl)-2-[8-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50831962
2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50832054

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide (CID 50830597) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide is CCc1noc(Cn2cnc3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCCO5)c3c2=O)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
The InChIKey is LJHFOQXVCCIYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5/c1-2-20-28-22(36-29-20)13-30-14-26-23-16-5-3-4-6-17(16)31(24(23)25(30)33)12-21(32)27-15-7-8-18-19(11-15)35-10-9-34-18/h3-8,11,14H,2,9-10,12-13H2,1H3,(H,27,32).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide has a molecular weight of 486.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide is sourced from PubChem (CID 50830597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).