3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide

C25H27ClN6O3 — CID 20881037

IUPAC3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCCN1CCOCC1
InChIInChI=1S/C25H27ClN6O3/c26-20-7-3-1-5-18(20)17-31-24(34)19-6-2-4-8-21(19)32-22(28-29-25(31)32)9-10-23(33)27-11-12-30-13-15-35-16-14-30/h1-8H,9-17H2,(H,27,33)
InChIKeyHETWSCNAMYTRNQ-UHFFFAOYSA-N
MW494.98 g/mol
LogP2.13
Rot. Bonds8

About 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide

3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 20881037) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID20881037
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCCN1CCOCC1
InChIInChI=1S/C25H27ClN6O3/c26-20-7-3-1-5-18(20)17-31-24(34)19-6-2-4-8-21(19)32-22(28-29-25(31)32)9-10-23(33)27-11-12-30-13-15-35-16-14-30/h1-8H,9-17H2,(H,27,33)
InChIKeyHETWSCNAMYTRNQ-UHFFFAOYSA-N
XLogP2.13
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 20881183
N-[(2-chlorophenyl)methyl]-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880855
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880777
N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20881166
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]propanamide
CID 16807361
1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881041
3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880872
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 20880764
4-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-yl-3-oxopropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20880970
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 16807289
N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880908
2-(2-chlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 17217479

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 20881037) is 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide is O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCCN1CCOCC1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is HETWSCNAMYTRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c26-20-7-3-1-5-18(20)17-31-24(34)19-6-2-4-8-21(19)32-22(28-29-25(31)32)9-10-23(33)27-11-12-30-13-15-35-16-14-30/h1-8H,9-17H2,(H,27,33).
What are the key properties of 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide?
3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 494.98 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 20881037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).