(6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C20H22N4OS — CID 56619314

IUPAC(6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)Nc2nccs2)CC2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C20H22N4OS/c1-23-10-12-9-17-15(14-4-3-5-16(23)18(12)14)8-13(11-24(17)2)19(25)22-20-21-6-7-26-20/h3-7,10,13,15,17H,8-9,11H2,1-2H3,(H,21,22,25)/t13-,15?,17-/m1/s1
InChIKeyNSVSSAIJSXRCSY-GWHNWCKOSA-N
MW366.49 g/mol
LogP3.23
Rot. Bonds2

About (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 56619314) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID56619314
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name(6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCN1C[C@H](C(=O)Nc2nccs2)CC2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C20H22N4OS/c1-23-10-12-9-17-15(14-4-3-5-16(23)18(12)14)8-13(11-24(17)2)19(25)22-20-21-6-7-26-20/h3-7,10,13,15,17H,8-9,11H2,1-2H3,(H,21,22,25)/t13-,15?,17-/m1/s1
InChIKeyNSVSSAIJSXRCSY-GWHNWCKOSA-N
XLogP3.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 56619314) is (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CN1C[C@H](C(=O)Nc2nccs2)CC2c3cccc4c3c(cn4C)C[C@H]21.
What is the InChIKey of (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is NSVSSAIJSXRCSY-GWHNWCKOSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-23-10-12-9-17-15(14-4-3-5-16(23)18(12)14)8-13(11-24(17)2)19(25)22-20-21-6-7-26-20/h3-7,10,13,15,17H,8-9,11H2,1-2H3,(H,21,22,25)/t13-,15?,17-/m1/s1.
What are the key properties of (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 56619314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).