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

C25H23N5O3 — CID 20880790

IUPACN-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCc4ccco4)nnc23)cc1
InChIInChI=1S/C25H23N5O3/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/h2-11,14H,12-13,15-16H2,1H3,(H,26,31)
InChIKeyMSLFIVZTWCXKAE-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.24
Rot. Bonds7

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

N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20880790) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
PubChem CID20880790
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC NameN-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCc4ccco4)nnc23)cc1
InChIInChI=1S/C25H23N5O3/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/h2-11,14H,12-13,15-16H2,1H3,(H,26,31)
InChIKeyMSLFIVZTWCXKAE-UHFFFAOYSA-N
XLogP3.24
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20880790) is N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCc4ccco4)nnc23)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The InChIKey is MSLFIVZTWCXKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/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/h2-11,14H,12-13,15-16H2,1H3,(H,26,31).
What are the key properties of N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 441.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20880790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).