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

C27H26N6O3 — CID 50830620

IUPAC2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)Cn1c2ccccc2c2ncn(Cc3nc(C4CC4)no3)c(=O)c21
InChIInChI=1S/C27H26N6O3/c1-3-17-8-6-7-16(2)23(17)29-21(34)13-33-20-10-5-4-9-19(20)24-25(33)27(35)32(15-28-24)14-22-30-26(31-36-22)18-11-12-18/h4-10,15,18H,3,11-14H2,1-2H3,(H,29,34)
InChIKeyIRXKXAMEWCTCOH-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.17
Rot. Bonds7

About 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

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 (PubChem CID 50830620) 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]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID50830620
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)Cn1c2ccccc2c2ncn(Cc3nc(C4CC4)no3)c(=O)c21
InChIInChI=1S/C27H26N6O3/c1-3-17-8-6-7-16(2)23(17)29-21(34)13-33-20-10-5-4-9-19(20)24-25(33)27(35)32(15-28-24)14-22-30-26(31-36-22)18-11-12-18/h4-10,15,18H,3,11-14H2,1-2H3,(H,29,34)
InChIKeyIRXKXAMEWCTCOH-UHFFFAOYSA-N
XLogP4.17
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 50831746
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-[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-[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
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-(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-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-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-phenylacetamide
CID 50830409
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(C)c1NC(=O)Cn1c2ccccc2c2ncn(Cc3nc(C4CC4)no3)c(=O)c21.
What is the InChIKey of 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?
The InChIKey is IRXKXAMEWCTCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-3-17-8-6-7-16(2)23(17)29-21(34)13-33-20-10-5-4-9-19(20)24-25(33)27(35)32(15-28-24)14-22-30-26(31-36-22)18-11-12-18/h4-10,15,18H,3,11-14H2,1-2H3,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 482.54 g/mol, XLogP of 4.17, 7 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]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 50830620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).