N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C26H31N5O3 — CID 20881210

IUPACN-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1C
InChIInChI=1S/C26H31N5O3/c1-17(2)34-15-7-14-30-25(33)21-8-5-6-9-22(21)31-23(28-29-26(30)31)12-13-24(32)27-20-11-10-18(3)19(4)16-20/h5-6,8-11,16-17H,7,12-15H2,1-4H3,(H,27,32)
InChIKeyFMVIYTUYMIDWFF-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.05
Rot. Bonds9

About N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20881210) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
PubChem CID20881210
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1C
InChIInChI=1S/C26H31N5O3/c1-17(2)34-15-7-14-30-25(33)21-8-5-6-9-22(21)31-23(28-29-26(30)31)12-13-24(32)27-20-11-10-18(3)19(4)16-20/h5-6,8-11,16-17H,7,12-15H2,1-4H3,(H,27,32)
InChIKeyFMVIYTUYMIDWFF-UHFFFAOYSA-N
XLogP4.05
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881235
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 46260331
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16801035
1-[3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanoyl]piperidine-4-carboxamide
CID 20881217
N-(3,4-dimethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432658
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 20880886
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881126
N-(3,4-dimethylphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 15988278
N-(3,4-dimethylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904689
3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 20880941
N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27266200
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide
CID 20880962

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20881210) is N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is Cc1ccc(NC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The InChIKey is FMVIYTUYMIDWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17(2)34-15-7-14-30-25(33)21-8-5-6-9-22(21)31-23(28-29-26(30)31)12-13-24(32)27-20-11-10-18(3)19(4)16-20/h5-6,8-11,16-17H,7,12-15H2,1-4H3,(H,27,32).
What are the key properties of N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 461.57 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20881210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).