5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

C21H27N5O2 — CID 92583928

IUPAC5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESC[C@@H]1CCCCN1C(=O)Cn1nc2c3ccccc3nc(C(C)(C)C)n2c1=O
InChIInChI=1S/C21H27N5O2/c1-14-9-7-8-12-24(14)17(27)13-25-20(28)26-18(23-25)15-10-5-6-11-16(15)22-19(26)21(2,3)4/h5-6,10-11,14H,7-9,12-13H2,1-4H3/t14-/m1/s1
InChIKeyMPDNGBKSBXYGJH-CQSZACIVSA-N
MW381.48 g/mol
LogP2.74
Rot. Bonds2

About 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (PubChem CID 92583928) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
PubChem CID92583928
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESC[C@@H]1CCCCN1C(=O)Cn1nc2c3ccccc3nc(C(C)(C)C)n2c1=O
InChIInChI=1S/C21H27N5O2/c1-14-9-7-8-12-24(14)17(27)13-25-20(28)26-18(23-25)15-10-5-6-11-16(15)22-19(26)21(2,3)4/h5-6,10-11,14H,7-9,12-13H2,1-4H3/t14-/m1/s1
InChIKeyMPDNGBKSBXYGJH-CQSZACIVSA-N
XLogP2.74
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The IUPAC name of 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (CID 92583928) is 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.
What is the SMILES notation for 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The canonical SMILES for 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is C[C@@H]1CCCCN1C(=O)Cn1nc2c3ccccc3nc(C(C)(C)C)n2c1=O.
What is the InChIKey of 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The InChIKey is MPDNGBKSBXYGJH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-9-7-8-12-24(14)17(27)13-25-20(28)26-18(23-25)15-10-5-6-11-16(15)22-19(26)21(2,3)4/h5-6,10-11,14H,7-9,12-13H2,1-4H3/t14-/m1/s1.
What are the key properties of 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one has a molecular weight of 381.48 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is sourced from PubChem (CID 92583928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).