2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide

C25H24N6O5 — CID 50831795

IUPAC2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1cc2c3ncn(Cc4nc(C)no4)c(=O)c3n(CC(=O)Nc3ccccc3C)c2cc1OC
InChIInChI=1S/C25H24N6O5/c1-14-7-5-6-8-17(14)28-21(32)11-31-18-10-20(35-4)19(34-3)9-16(18)23-24(31)25(33)30(13-26-23)12-22-27-15(2)29-36-22/h5-10,13H,11-12H2,1-4H3,(H,28,32)
InChIKeyTXLJHIIWMSXWFQ-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.06
Rot. Bonds7

About 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide

2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide (PubChem CID 50831795) has the molecular formula C25H24N6O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
PubChem CID50831795
Molecular FormulaC25H24N6O5
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1cc2c3ncn(Cc4nc(C)no4)c(=O)c3n(CC(=O)Nc3ccccc3C)c2cc1OC
InChIInChI=1S/C25H24N6O5/c1-14-7-5-6-8-17(14)28-21(32)11-31-18-10-20(35-4)19(34-3)9-16(18)23-24(31)25(33)30(13-26-23)12-22-27-15(2)29-36-22/h5-10,13H,11-12H2,1-4H3,(H,28,32)
InChIKeyTXLJHIIWMSXWFQ-UHFFFAOYSA-N
XLogP3.06
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830493
N-(2,6-dimethylphenyl)-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830455
2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 50831746
2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50830409
N-benzyl-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830621
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
N-(2,4-dimethylphenyl)-2-[8-methyl-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
CID 50832055
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-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 53026350
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
2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830492
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

Frequently Asked Questions

What is the IUPAC name of 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide (CID 50831795) is 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide is COc1cc2c3ncn(Cc4nc(C)no4)c(=O)c3n(CC(=O)Nc3ccccc3C)c2cc1OC.
What is the InChIKey of 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is TXLJHIIWMSXWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5/c1-14-7-5-6-8-17(14)28-21(32)11-31-18-10-20(35-4)19(34-3)9-16(18)23-24(31)25(33)30(13-26-23)12-22-27-15(2)29-36-22/h5-10,13H,11-12H2,1-4H3,(H,28,32).
What are the key properties of 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide?
2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 488.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,8-dimethoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 50831795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).