8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one

C21H27N3O2 — CID 73213955

IUPAC8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
SMILESCc1nccc2c1c(=O)n(C)c1cc(OC[C@@](C)(N)CC(C)C)ccc21
InChIInChI=1S/C21H27N3O2/c1-13(2)11-21(4,22)12-26-15-6-7-16-17-8-9-23-14(3)19(17)20(25)24(5)18(16)10-15/h6-10,13H,11-12,22H2,1-5H3/t21-/m0/s1
InChIKeyKAXLZTZBXHYOSC-NRFANRHFSA-N
MW353.47 g/mol
LogP3.54
Rot. Bonds5

About 8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one

8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one (PubChem CID 73213955) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one.

Molecular Properties

Compound Name8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
PubChem CID73213955
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one
SMILESCc1nccc2c1c(=O)n(C)c1cc(OC[C@@](C)(N)CC(C)C)ccc21
InChIInChI=1S/C21H27N3O2/c1-13(2)11-21(4,22)12-26-15-6-7-16-17-8-9-23-14(3)19(17)20(25)24(5)18(16)10-15/h6-10,13H,11-12,22H2,1-5H3/t21-/m0/s1
InChIKeyKAXLZTZBXHYOSC-NRFANRHFSA-N
XLogP3.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The IUPAC name of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one (CID 73213955) is 8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one.
What is the SMILES notation for 8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The canonical SMILES for 8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one is Cc1nccc2c1c(=O)n(C)c1cc(OC[C@@](C)(N)CC(C)C)ccc21.
What is the InChIKey of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
The InChIKey is KAXLZTZBXHYOSC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-13(2)11-21(4,22)12-26-15-6-7-16-17-8-9-23-14(3)19(17)20(25)24(5)18(16)10-15/h6-10,13H,11-12,22H2,1-5H3/t21-/m0/s1.
What are the key properties of 8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one?
8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one has a molecular weight of 353.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-2,4-dimethylpentoxy]-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one is sourced from PubChem (CID 73213955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).