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

C26H24N6O3 — CID 50831746

IUPAC2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)Nc1ccccc1C
InChIInChI=1S/C26H24N6O3/c1-15-7-10-20-18(11-15)23-24(32(20)12-21(33)28-19-6-4-3-5-16(19)2)26(34)31(14-27-23)13-22-29-25(30-35-22)17-8-9-17/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3,(H,28,33)
InChIKeyKWVVMQXKVVJLAB-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.92
Rot. Bonds6

About 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

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 (PubChem CID 50831746) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
PubChem CID50831746
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)Nc1ccccc1C
InChIInChI=1S/C26H24N6O3/c1-15-7-10-20-18(11-15)23-24(32(20)12-21(33)28-19-6-4-3-5-16(19)2)26(34)31(14-27-23)13-22-29-25(30-35-22)17-8-9-17/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3,(H,28,33)
InChIKeyKWVVMQXKVVJLAB-UHFFFAOYSA-N
XLogP3.92
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(3-fluoro-4-methylphenyl)acetamide
CID 50831932
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-(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-[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-(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-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 53026350
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-(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
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)Nc1ccccc1C.
What is the InChIKey of 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?
The InChIKey is KWVVMQXKVVJLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-15-7-10-20-18(11-15)23-24(32(20)12-21(33)28-19-6-4-3-5-16(19)2)26(34)31(14-27-23)13-22-29-25(30-35-22)17-8-9-17/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 468.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50831746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).