3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide

C25H27N5O3 — CID 20880798

IUPAC3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCC4CCCO4)nnc23)cc1
InChIInChI=1S/C25H27N5O3/c1-17-8-10-18(11-9-17)16-29-24(32)20-6-2-3-7-21(20)30-22(27-28-25(29)30)12-13-23(31)26-15-19-5-4-14-33-19/h2-3,6-11,19H,4-5,12-16H2,1H3,(H,26,31)
InChIKeyNMSFKZNDOOGZBD-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.63
Rot. Bonds7

About 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide

3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 20880798) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID20880798
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCC4CCCO4)nnc23)cc1
InChIInChI=1S/C25H27N5O3/c1-17-8-10-18(11-9-17)16-29-24(32)20-6-2-3-7-21(20)30-22(27-28-25(29)30)12-13-23(31)26-15-19-5-4-14-33-19/h2-3,6-11,19H,4-5,12-16H2,1H3,(H,26,31)
InChIKeyNMSFKZNDOOGZBD-UHFFFAOYSA-N
XLogP2.63
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 20880764
3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 20880934
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 16832838
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46925423
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
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-[3-(N-ethyl-3-methylanilino)propyl]propanamide
CID 46260286
3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide
CID 20880962
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 53062578
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 36994619
(3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 95059143

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 20880798) is 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide is Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCC4CCCO4)nnc23)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is NMSFKZNDOOGZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-8-10-18(11-9-17)16-29-24(32)20-6-2-3-7-21(20)30-22(27-28-25(29)30)12-13-23(31)26-15-19-5-4-14-33-19/h2-3,6-11,19H,4-5,12-16H2,1H3,(H,26,31).
What are the key properties of 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide?
3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 445.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 20880798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).