3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide

C29H29N5O5 — CID 16801035

IUPAC3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C29H29N5O5/c1-37-23-17-20(18-24(38-2)27(23)39-3)30-26(35)14-13-25-31-32-29-33(16-15-19-9-5-4-6-10-19)28(36)21-11-7-8-12-22(21)34(25)29/h4-12,17-18H,13-16H2,1-3H3,(H,30,35)
InChIKeyZRBDIXBUVOULTH-UHFFFAOYSA-N
MW527.58 g/mol
LogP3.88
Rot. Bonds10

About 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide

3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 16801035) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID16801035
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C29H29N5O5/c1-37-23-17-20(18-24(38-2)27(23)39-3)30-26(35)14-13-25-31-32-29-33(16-15-19-9-5-4-6-10-19)28(36)21-11-7-8-12-22(21)34(25)29/h4-12,17-18H,13-16H2,1-3H3,(H,30,35)
InChIKeyZRBDIXBUVOULTH-UHFFFAOYSA-N
XLogP3.88
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 20880886
3-(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)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 50761740
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 20880758
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880855
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
3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 20880941
N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide
CID 58257295
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
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880872
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880905
1-(2,3-dimethoxyphenyl)-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22516406

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide (CID 16801035) is 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC.
What is the InChIKey of 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is ZRBDIXBUVOULTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-37-23-17-20(18-24(38-2)27(23)39-3)30-26(35)14-13-25-31-32-29-33(16-15-19-9-5-4-6-10-19)28(36)21-11-7-8-12-22(21)34(25)29/h4-12,17-18H,13-16H2,1-3H3,(H,30,35).
What are the key properties of 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide?
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 527.58 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 16801035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).