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

C26H26N6O3 — CID 50831964

IUPAC2-[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
SMILESCc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C(C)C)no4)c(=O)c32)cc1
InChIInChI=1S/C26H26N6O3/c1-15(2)25-29-22(35-30-25)13-31-14-27-23-19-11-17(4)7-10-20(19)32(24(23)26(31)34)12-21(33)28-18-8-5-16(3)6-9-18/h5-11,14-15H,12-13H2,1-4H3,(H,28,33)
InChIKeyDYXDQLOUEVZWBP-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.16
Rot. Bonds6

About 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

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 (PubChem CID 50831964) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID50831964
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name2-[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
SMILESCc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C(C)C)no4)c(=O)c32)cc1
InChIInChI=1S/C26H26N6O3/c1-15(2)25-29-22(35-30-25)13-31-14-27-23-19-11-17(4)7-10-20(19)32(24(23)26(31)34)12-21(33)28-18-8-5-16(3)6-9-18/h5-11,14-15H,12-13H2,1-4H3,(H,28,33)
InChIKeyDYXDQLOUEVZWBP-UHFFFAOYSA-N
XLogP4.16
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.16
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
2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3,4-dimethylphenyl)acetamide
CID 50831789
2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 50831857
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
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-(2,4-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
2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 50831932
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
2-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50830409
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-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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C(C)C)no4)c(=O)c32)cc1.
What is the InChIKey of 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?
The InChIKey is DYXDQLOUEVZWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-15(2)25-29-22(35-30-25)13-31-14-27-23-19-11-17(4)7-10-20(19)32(24(23)26(31)34)12-21(33)28-18-8-5-16(3)6-9-18/h5-11,14-15H,12-13H2,1-4H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 470.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50831964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).