6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one

C23H14ClN5O — CID 154604818

IUPAC6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2[nH]c(-c3nc4[nH]c(=O)ccc4cc3-c3cc(C)nc(Cl)c3)cc2c1
InChIInChI=1S/C23H14ClN5O/c1-12-7-14(11-20(24)26-12)17-9-13-3-6-21(30)28-23(13)29-22(17)19-10-15-8-16(25-2)4-5-18(15)27-19/h3-11,27H,1H3,(H,28,29,30)
InChIKeyPPDDVGXDINQCEV-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.65
Rot. Bonds2

About 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one

6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one (PubChem CID 154604818) has the molecular formula C23H14ClN5O and a molecular weight of 411.85 g/mol. Its IUPAC name is 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one
PubChem CID154604818
Molecular FormulaC23H14ClN5O
Molecular Weight411.85 g/mol
Exact Mass411.09
IUPAC Name6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2[nH]c(-c3nc4[nH]c(=O)ccc4cc3-c3cc(C)nc(Cl)c3)cc2c1
InChIInChI=1S/C23H14ClN5O/c1-12-7-14(11-20(24)26-12)17-9-13-3-6-21(30)28-23(13)29-22(17)19-10-15-8-16(25-2)4-5-18(15)27-19/h3-11,27H,1H3,(H,28,29,30)
InChIKeyPPDDVGXDINQCEV-UHFFFAOYSA-N
XLogP5.65
TPSA78.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one (CID 154604818) is 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one is [C-]#[N+]c1ccc2[nH]c(-c3nc4[nH]c(=O)ccc4cc3-c3cc(C)nc(Cl)c3)cc2c1.
What is the InChIKey of 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one?
The InChIKey is PPDDVGXDINQCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN5O/c1-12-7-14(11-20(24)26-12)17-9-13-3-6-21(30)28-23(13)29-22(17)19-10-15-8-16(25-2)4-5-18(15)27-19/h3-11,27H,1H3,(H,28,29,30).
What are the key properties of 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one?
6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one has a molecular weight of 411.85 g/mol, XLogP of 5.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 154604818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).