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

C27H28N6O3 — CID 50830544

IUPAC2-[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
SMILESCCCc1noc(Cn2cnc3c4ccccc4n(CC(=O)Nc4c(C)cc(C)cc4C)c3c2=O)n1
InChIInChI=1S/C27H28N6O3/c1-5-8-21-29-23(36-31-21)14-32-15-28-25-19-9-6-7-10-20(19)33(26(25)27(32)35)13-22(34)30-24-17(3)11-16(2)12-18(24)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,30,34)
InChIKeyCKXMJTUZKRRFFM-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.30
Rot. Bonds7

About 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

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 (PubChem CID 50830544) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID50830544
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name2-[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
SMILESCCCc1noc(Cn2cnc3c4ccccc4n(CC(=O)Nc4c(C)cc(C)cc4C)c3c2=O)n1
InChIInChI=1S/C27H28N6O3/c1-5-8-21-29-23(36-31-21)14-32-15-28-25-19-9-6-7-10-20(19)33(26(25)27(32)35)13-22(34)30-24-17(3)11-16(2)12-18(24)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,30,34)
InChIKeyCKXMJTUZKRRFFM-UHFFFAOYSA-N
XLogP4.30
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2,4-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-(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-(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-(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-(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-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50830409
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
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
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
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
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53026351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1noc(Cn2cnc3c4ccccc4n(CC(=O)Nc4c(C)cc(C)cc4C)c3c2=O)n1.
What is the InChIKey of 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?
The InChIKey is CKXMJTUZKRRFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-5-8-21-29-23(36-31-21)14-32-15-28-25-19-9-6-7-10-20(19)33(26(25)27(32)35)13-22(34)30-24-17(3)11-16(2)12-18(24)4/h6-7,9-12,15H,5,8,13-14H2,1-4H3,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 484.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50830544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).