2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H20N6O2 — CID 55381616

IUPAC2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCn1c(=O)c2ccccc2n2c(CN3Cc4ccccc4CC3C(N)=O)nnc12
InChIInChI=1S/C21H20N6O2/c1-25-20(29)15-8-4-5-9-16(15)27-18(23-24-21(25)27)12-26-11-14-7-3-2-6-13(14)10-17(26)19(22)28/h2-9,17H,10-12H2,1H3,(H2,22,28)
InChIKeyBGVUOADREYDSDJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP0.99
Rot. Bonds3

About 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55381616) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55381616
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCn1c(=O)c2ccccc2n2c(CN3Cc4ccccc4CC3C(N)=O)nnc12
InChIInChI=1S/C21H20N6O2/c1-25-20(29)15-8-4-5-9-16(15)27-18(23-24-21(25)27)12-26-11-14-7-3-2-6-13(14)10-17(26)19(22)28/h2-9,17H,10-12H2,1H3,(H2,22,28)
InChIKeyBGVUOADREYDSDJ-UHFFFAOYSA-N
XLogP0.99
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55381616) is 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cn1c(=O)c2ccccc2n2c(CN3Cc4ccccc4CC3C(N)=O)nnc12.
What is the InChIKey of 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BGVUOADREYDSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-25-20(29)15-8-4-5-9-16(15)27-18(23-24-21(25)27)12-26-11-14-7-3-2-6-13(14)10-17(26)19(22)28/h2-9,17H,10-12H2,1H3,(H2,22,28).
What are the key properties of 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55381616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).