(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide

C18H19N5O2 — CID 40921687

IUPAC(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](C(=O)NCc1cccnc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H19N5O2/c1-12(2)16(17(24)20-11-13-6-5-9-19-10-13)23-18(25)14-7-3-4-8-15(14)21-22-23/h3-10,12,16H,11H2,1-2H3,(H,20,24)/t16-/m1/s1
InChIKeyYCHYZCHHTKAUEH-MRXNPFEDSA-N
MW337.38 g/mol
LogP1.70
Rot. Bonds5

About (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide

(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 40921687) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID40921687
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCC(C)[C@H](C(=O)NCc1cccnc1)n1nnc2ccccc2c1=O
InChIInChI=1S/C18H19N5O2/c1-12(2)16(17(24)20-11-13-6-5-9-19-10-13)23-18(25)14-7-3-4-8-15(14)21-22-23/h3-10,12,16H,11H2,1-2H3,(H,20,24)/t16-/m1/s1
InChIKeyYCHYZCHHTKAUEH-MRXNPFEDSA-N
XLogP1.70
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-3-ylbutanamide
CID 4911365
3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 71705964
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 97266298
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 41091476
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioic acid
CID 2041013
(2S)-2-[[(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanedioate
CID 2041012
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
3-methyl-2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoyl]amino]butanoic acid
CID 4888084
2-methyl-N-(pyridin-3-ylmethyl)-3-sulfanylpropanamide
CID 88670625
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 40921687) is (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide is CC(C)[C@H](C(=O)NCc1cccnc1)n1nnc2ccccc2c1=O.
What is the InChIKey of (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is YCHYZCHHTKAUEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-12(2)16(17(24)20-11-13-6-5-9-19-10-13)23-18(25)14-7-3-4-8-15(14)21-22-23/h3-10,12,16H,11H2,1-2H3,(H,20,24)/t16-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide?
(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 337.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 40921687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).