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

C27H26N6O3 — CID 50831789

IUPAC2-[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
SMILESCc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H26N6O3/c1-15-4-9-21-20(10-15)24-25(33(21)12-22(34)29-19-8-5-16(2)17(3)11-19)27(35)32(14-28-24)13-23-30-26(31-36-23)18-6-7-18/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,29,34)
InChIKeyKDVLUDBOUPKQOE-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.22
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-(3,4-dimethylphenyl)acetamide

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 (PubChem CID 50831789) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide
PubChem CID50831789
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2-[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
SMILESCc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H26N6O3/c1-15-4-9-21-20(10-15)24-25(33(21)12-22(34)29-19-8-5-16(2)17(3)11-19)27(35)32(14-28-24)13-23-30-26(31-36-23)18-6-7-18/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,29,34)
InChIKeyKDVLUDBOUPKQOE-UHFFFAOYSA-N
XLogP4.22
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.22
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-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
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
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-[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
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-[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-(2,6-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-[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

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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide (CID 50831789) is 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.
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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide is Cc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)Nc1ccc(C)c(C)c1.
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-(3,4-dimethylphenyl)acetamide?
The InChIKey is KDVLUDBOUPKQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-15-4-9-21-20(10-15)24-25(33(21)12-22(34)29-19-8-5-16(2)17(3)11-19)27(35)32(14-28-24)13-23-30-26(31-36-23)18-6-7-18/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,29,34).
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-(3,4-dimethylphenyl)acetamide?
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 has a molecular weight of 482.54 g/mol, XLogP of 4.22, 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 50831789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).