7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H23N5O — CID 22609283

IUPAC7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C/C=C/c1ccccc1)c1nnc(N3CCCC3)n21
InChIInChI=1S/C23H23N5O/c1-17-11-12-20-19(16-17)21(29)27(15-7-10-18-8-3-2-4-9-18)23-25-24-22(28(20)23)26-13-5-6-14-26/h2-4,7-12,16H,5-6,13-15H2,1H3/b10-7+
InChIKeyZKVNJXLYSGTGFC-JXMROGBWSA-N
MW385.47 g/mol
LogP3.67
Rot. Bonds4

About 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22609283) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22609283
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C/C=C/c1ccccc1)c1nnc(N3CCCC3)n21
InChIInChI=1S/C23H23N5O/c1-17-11-12-20-19(16-17)21(29)27(15-7-10-18-8-3-2-4-9-18)23-25-24-22(28(20)23)26-13-5-6-14-26/h2-4,7-12,16H,5-6,13-15H2,1H3/b10-7+
InChIKeyZKVNJXLYSGTGFC-JXMROGBWSA-N
XLogP3.67
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22609283) is 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C/C=C/c1ccccc1)c1nnc(N3CCCC3)n21.
What is the InChIKey of 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ZKVNJXLYSGTGFC-JXMROGBWSA-N. The full InChI is InChI=1S/C23H23N5O/c1-17-11-12-20-19(16-17)21(29)27(15-7-10-18-8-3-2-4-9-18)23-25-24-22(28(20)23)26-13-5-6-14-26/h2-4,7-12,16H,5-6,13-15H2,1H3/b10-7+.
What are the key properties of 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 385.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(E)-3-phenylprop-2-enyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22609283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).