6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one

C21H15ClN5O+ — CID 155621567

IUPAC6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one
SMILESC[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncccc3c2)[nH]1
InChIInChI=1S/C21H14ClN5O/c1-27-8-5-17(26-27)20-14(11-15-18(28)4-7-24-21(15)25-20)13-9-12-3-2-6-23-19(12)16(22)10-13/h2-11H,1H3,(H,24,25,28)/p+1
InChIKeyDYWRATUVGYUMTA-UHFFFAOYSA-O
MW388.84 g/mol
LogP3.61
Rot. Bonds2

About 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one

6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one (PubChem CID 155621567) has the molecular formula C21H15ClN5O+ and a molecular weight of 388.84 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one
PubChem CID155621567
Molecular FormulaC21H15ClN5O+
Molecular Weight388.84 g/mol
Exact Mass388.10
IUPAC Name6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one
SMILESC[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncccc3c2)[nH]1
InChIInChI=1S/C21H14ClN5O/c1-27-8-5-17(26-27)20-14(11-15-18(28)4-7-24-21(15)25-20)13-9-12-3-2-6-23-19(12)16(22)10-13/h2-11H,1H3,(H,24,25,28)/p+1
InChIKeyDYWRATUVGYUMTA-UHFFFAOYSA-O
XLogP3.61
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-{[2,6-Dichloro-4-(1H-pyrazol-5-yl)phenyl]amino}pyrido[4,3-c]-1,6-naphthyridin-10(9H)-one
CID 59436022
3-Chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 67500077
3-chloro-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide
CID 73386864
US10301284, Example 15
CID 134177981
US10301284, Example 91
CID 134178601
US10301284, Example 93
CID 134178792
US10301284, Example 116
CID 134178640
N-((6-Amino-2,4-dimethylpyridin-3-yl)methyl)-1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamide
CID 58081249
US10023557, Example 82
CID 118665290
US10301284, Example 108
CID 134177940
US10301284, Example 13
CID 134177977
US10301284, Example 17
CID 134177986

Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one (CID 155621567) is 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one is C[n+]1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncccc3c2)[nH]1.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one?
The InChIKey is DYWRATUVGYUMTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14ClN5O/c1-27-8-5-17(26-27)20-14(11-15-18(28)4-7-24-21(15)25-20)13-9-12-3-2-6-23-19(12)16(22)10-13/h2-11H,1H3,(H,24,25,28)/p+1.
What are the key properties of 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one?
6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one has a molecular weight of 388.84 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-chloroquinolin-6-yl)-7-(2-methyl-1H-pyrazol-2-ium-5-yl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 155621567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).