8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile

C21H24N4O2 — CID 73214233

IUPAC8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile
SMILESCc1nccc2c1c(=O)n(C)c1cc(OC[C@@H](N)CC(C)C)c(C#N)cc21
InChIInChI=1S/C21H24N4O2/c1-12(2)7-15(23)11-27-19-9-18-17(8-14(19)10-22)16-5-6-24-13(3)20(16)21(26)25(18)4/h5-6,8-9,12,15H,7,11,23H2,1-4H3/t15-/m0/s1
InChIKeyNQXBZPJVVGIFBJ-HNNXBMFYSA-N
MW364.45 g/mol
LogP3.02
Rot. Bonds5

About 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile

8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile (PubChem CID 73214233) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile
PubChem CID73214233
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile
SMILESCc1nccc2c1c(=O)n(C)c1cc(OC[C@@H](N)CC(C)C)c(C#N)cc21
InChIInChI=1S/C21H24N4O2/c1-12(2)7-15(23)11-27-19-9-18-17(8-14(19)10-22)16-5-6-24-13(3)20(16)21(26)25(18)4/h5-6,8-9,12,15H,7,11,23H2,1-4H3/t15-/m0/s1
InChIKeyNQXBZPJVVGIFBJ-HNNXBMFYSA-N
XLogP3.02
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile (CID 73214233) is 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile is Cc1nccc2c1c(=O)n(C)c1cc(OC[C@@H](N)CC(C)C)c(C#N)cc21.
What is the InChIKey of 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is NQXBZPJVVGIFBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-12(2)7-15(23)11-27-19-9-18-17(8-14(19)10-22)16-5-6-24-13(3)20(16)21(26)25(18)4/h5-6,8-9,12,15H,7,11,23H2,1-4H3/t15-/m0/s1.
What are the key properties of 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile?
8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 73214233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).