2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide

C21H20ClN5O — CID 54265064

IUPAC2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide
SMILESCN1CC(=CC(=O)Nc2ccc(Cl)nn2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C21H20ClN5O/c1-27-11-12(8-20(28)24-19-6-5-18(22)25-26-19)7-15-14-3-2-4-16-21(14)13(10-23-16)9-17(15)27/h2-6,8,10,15,17,23H,7,9,11H2,1H3,(H,24,26,28)/t15?,17-/m1/s1
InChIKeyRGENCXCKPLBMQF-OMOCHNIRSA-N
MW393.88 g/mol
LogP3.52
Rot. Bonds2

About 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide

2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide (PubChem CID 54265064) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide.

Molecular Properties

Compound Name2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide
PubChem CID54265064
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide
SMILESCN1CC(=CC(=O)Nc2ccc(Cl)nn2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C21H20ClN5O/c1-27-11-12(8-20(28)24-19-6-5-18(22)25-26-19)7-15-14-3-2-4-16-21(14)13(10-23-16)9-17(15)27/h2-6,8,10,15,17,23H,7,9,11H2,1H3,(H,24,26,28)/t15?,17-/m1/s1
InChIKeyRGENCXCKPLBMQF-OMOCHNIRSA-N
XLogP3.52
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide with MolForge

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Related Compounds

(E)-3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide
CID 10409144
2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)acetamide
CID 10572806
(6aR,9R)-N-(6-chloropyridazin-3-yl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 56613136
(E)-3-[(6aR,9S,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-(6-chloropyridazin-3-yl)prop-2-enamide
CID 10765259
(6aR,10aR)-7-methyl-N-(6-pyrrol-1-ylpyridazin-3-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 70485505
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
(6aR,10aR)-N-(5-bromopyrazin-2-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57237293
(6aR,9S)-7-methyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 88701423
(6aR,10aR)-7-methyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57286069
(6aR,10aR)-7-methyl-N-(3-methyl-1,2-thiazol-5-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 70485463

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide?
The IUPAC name of 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide (CID 54265064) is 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide.
What is the SMILES notation for 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide?
The canonical SMILES for 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide is CN1CC(=CC(=O)Nc2ccc(Cl)nn2)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide?
The InChIKey is RGENCXCKPLBMQF-OMOCHNIRSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-27-11-12(8-20(28)24-19-6-5-18(22)25-26-19)7-15-14-3-2-4-16-21(14)13(10-23-16)9-17(15)27/h2-6,8,10,15,17,23H,7,9,11H2,1H3,(H,24,26,28)/t15?,17-/m1/s1.
What are the key properties of 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide?
2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide has a molecular weight of 393.88 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-7-methyl-4,6,6a,8,10,10a-hexahydroindolo[4,3-fg]quinolin-9-ylidene]-N-(6-chloropyridazin-3-yl)acetamide is sourced from PubChem (CID 54265064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).