2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C28H30N6O3 — CID 92896368

IUPAC2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCCc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)N[C@H](C)CCc4ccccc4)c3c2=O)n1
InChIInChI=1S/C28H30N6O3/c1-4-23-31-25(37-32-23)16-33-17-29-26-21-14-18(2)10-13-22(21)34(27(26)28(33)36)15-24(35)30-19(3)11-12-20-8-6-5-7-9-20/h5-10,13-14,17,19H,4,11-12,15-16H2,1-3H3,(H,30,35)/t19-/m1/s1
InChIKeyPRVIKFWGSPSEPP-LJQANCHMSA-N
MW498.59 g/mol
LogP3.79
Rot. Bonds9

About 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 92896368) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID92896368
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCCc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)N[C@H](C)CCc4ccccc4)c3c2=O)n1
InChIInChI=1S/C28H30N6O3/c1-4-23-31-25(37-32-23)16-33-17-29-26-21-14-18(2)10-13-22(21)34(27(26)28(33)36)15-24(35)30-19(3)11-12-20-8-6-5-7-9-20/h5-10,13-14,17,19H,4,11-12,15-16H2,1-3H3,(H,30,35)/t19-/m1/s1
InChIKeyPRVIKFWGSPSEPP-LJQANCHMSA-N
XLogP3.79
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 50830586
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
2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50832054
N-[(2R)-butan-2-yl]-2-[3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 92896373
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
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-(2,4-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
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-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
CID 50831729
N-butan-2-yl-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53022793
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
2-[8-methyl-4-oxo-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]-N-(4-methylphenyl)acetamide
CID 50831964

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 92896368) is 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is CCc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)N[C@H](C)CCc4ccccc4)c3c2=O)n1.
What is the InChIKey of 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is PRVIKFWGSPSEPP-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-4-23-31-25(37-32-23)16-33-17-29-26-21-14-18(2)10-13-22(21)34(27(26)28(33)36)15-24(35)30-19(3)11-12-20-8-6-5-7-9-20/h5-10,13-14,17,19H,4,11-12,15-16H2,1-3H3,(H,30,35)/t19-/m1/s1.
What are the key properties of 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 498.59 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 92896368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).