2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione

C30H26N6O5 — CID 69233045

IUPAC2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CN5C(=O)c6ccccc6C5=O)c4)cc3c2cc1OC
InChIInChI=1S/C30H26N6O5/c1-39-26-9-22-21-8-24(35-28(32)23(21)13-34-25(22)10-27(26)40-2)16-7-18(12-33-11-16)41-15-17(31)14-36-29(37)19-5-3-4-6-20(19)30(36)38/h3-13,17H,14-15,31H2,1-2H3,(H2,32,35)/t17-/m0/s1
InChIKeyXLWLMXUTIHZTLG-KRWDZBQOSA-N
MW550.58 g/mol
LogP3.45
Rot. Bonds8

About 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione

2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione (PubChem CID 69233045) has the molecular formula C30H26N6O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione
PubChem CID69233045
Molecular FormulaC30H26N6O5
Molecular Weight550.58 g/mol
Exact Mass550.20
IUPAC Name2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CN5C(=O)c6ccccc6C5=O)c4)cc3c2cc1OC
InChIInChI=1S/C30H26N6O5/c1-39-26-9-22-21-8-24(35-28(32)23(21)13-34-25(22)10-27(26)40-2)16-7-18(12-33-11-16)41-15-17(31)14-36-29(37)19-5-3-4-6-20(19)30(36)38/h3-13,17H,14-15,31H2,1-2H3,(H2,32,35)/t17-/m0/s1
InChIKeyXLWLMXUTIHZTLG-KRWDZBQOSA-N
XLogP3.45
TPSA155.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione (CID 69233045) is 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CN5C(=O)c6ccccc6C5=O)c4)cc3c2cc1OC.
What is the InChIKey of 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione?
The InChIKey is XLWLMXUTIHZTLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H26N6O5/c1-39-26-9-22-21-8-24(35-28(32)23(21)13-34-25(22)10-27(26)40-2)16-7-18(12-33-11-16)41-15-17(31)14-36-29(37)19-5-3-4-6-20(19)30(36)38/h3-13,17H,14-15,31H2,1-2H3,(H2,32,35)/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione?
2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione has a molecular weight of 550.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 69233045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).