2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide

C27H28N6O3 — CID 50830586

IUPAC2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1ccc2c(c1)c1ncn(Cc3nc(C)no3)c(=O)c1n2CC(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C27H28N6O3/c1-17-9-12-22-21(13-17)25-26(27(35)32(16-28-25)15-24-30-19(3)31-36-24)33(22)14-23(34)29-18(2)10-11-20-7-5-4-6-8-20/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3,(H,29,34)
InChIKeyVKOOSHSNMCGVQC-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.54
Rot. Bonds8

About 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide

2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 50830586) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID50830586
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1ccc2c(c1)c1ncn(Cc3nc(C)no3)c(=O)c1n2CC(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C27H28N6O3/c1-17-9-12-22-21(13-17)25-26(27(35)32(16-28-25)15-24-30-19(3)31-36-24)33(22)14-23(34)29-18(2)10-11-20-7-5-4-6-8-20/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3,(H,29,34)
InChIKeyVKOOSHSNMCGVQC-UHFFFAOYSA-N
XLogP3.54
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide (CID 50830586) is 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide is Cc1ccc2c(c1)c1ncn(Cc3nc(C)no3)c(=O)c1n2CC(=O)NC(C)CCc1ccccc1.
What is the InChIKey of 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is VKOOSHSNMCGVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-17-9-12-22-21(13-17)25-26(27(35)32(16-28-25)15-24-30-19(3)31-36-24)33(22)14-23(34)29-18(2)10-11-20-7-5-4-6-8-20/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3,(H,29,34).
What are the key properties of 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide?
2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 484.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 50830586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).