N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

C21H20N6O3 — CID 71482324

About N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 71482324) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 71482324
• Molecular Formula: C21H20N6O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.16
• IUPAC Name: N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: CCn1cc(C(=O)N[C@@H](C)C(=O)n2nnc3ccccc32)c(=O)c2ccc(C)nc21
• InChI: InChI=1S/C21H20N6O3/c1-4-26-11-15(18(28)14-10-9-12(2)22-19(14)26)20(29)23-13(3)21(30)27-17-8-6-5-7-16(17)24-25-27/h5-11,13H,4H2,1-3H3,(H,23,29)/t13-/m0/s1
• InChIKey: BIYBYLGGAHTUPK-ZDUSSCGKSA-N
• XLogP: 1.93
• TPSA: 111.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (CID 71482324) is N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is CCn1cc(C(=O)N[C@@H](C)C(=O)n2nnc3ccccc32)c(=O)c2ccc(C)nc21.

What is the InChIKey of N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is BIYBYLGGAHTUPK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-4-26-11-15(18(28)14-10-9-12(2)22-19(14)26)20(29)23-13(3)21(30)27-17-8-6-5-7-16(17)24-25-27/h5-11,13H,4H2,1-3H3,(H,23,29)/t13-/m0/s1.

What are the key properties of N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?

N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 71482324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).