(6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide

C23H26N4O3S — CID 170723245

IUPAC(6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide
SMILESCN(NS(=O)(=O)c1ccccc1)C(=O)[C@@H]1C=C2c3cccc4c3C(CN4)C[C@H]2N(C)C1
InChIInChI=1S/C23H26N4O3S/c1-26-14-16(23(28)27(2)25-31(29,30)17-7-4-3-5-8-17)11-19-18-9-6-10-20-22(18)15(13-24-20)12-21(19)26/h3-11,15-16,21,24-25H,12-14H2,1-2H3/t15?,16-,21-/m1/s1
InChIKeyTXEPXCZNWYTGCO-VWDLYUFVSA-N
MW438.55 g/mol
LogP2.26
Rot. Bonds4

About (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide

(6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide (PubChem CID 170723245) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide.

Molecular Properties

Compound Name(6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide
PubChem CID170723245
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide
SMILESCN(NS(=O)(=O)c1ccccc1)C(=O)[C@@H]1C=C2c3cccc4c3C(CN4)C[C@H]2N(C)C1
InChIInChI=1S/C23H26N4O3S/c1-26-14-16(23(28)27(2)25-31(29,30)17-7-4-3-5-8-17)11-19-18-9-6-10-20-22(18)15(13-24-20)12-21(19)26/h3-11,15-16,21,24-25H,12-14H2,1-2H3/t15?,16-,21-/m1/s1
InChIKeyTXEPXCZNWYTGCO-VWDLYUFVSA-N
XLogP2.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide with MolForge

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Related Compounds

7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 13334345
methyl (5aS,6aR,9R)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 14107802
(6aR,9R)-N-propan-2-yl-4,5,5a,6,6a,7,8,9-octahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 164584950
(6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 154117189
(6aR,9R)-7-[5-[[(6aR,9R)-7-propyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-N-ethyl-N-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577839
N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 53463870
(5aR,6aR,9R)-5a-hydroxy-N,7-dimethyl-5-oxo-N-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 95162787
(6aR,9R)-N-[2-(dimethylamino)ethylcarbamoyl]-4-ethenyl-N-ethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 42630755
(6aR,9R)-5a-hydroxy-7-methyl-5-oxo-N,N-bis(1,1,2,2,2-pentadeuterioethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 139024180
1-(benzenesulfonamido)-3-ethyl-1-methylurea
CID 75524147
(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carbonyl chloride
CID 88808028
(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;9-phenylacridine
CID 174857418

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide?
The IUPAC name of (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide (CID 170723245) is (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide.
What is the SMILES notation for (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide?
The canonical SMILES for (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide is CN(NS(=O)(=O)c1ccccc1)C(=O)[C@@H]1C=C2c3cccc4c3C(CN4)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide?
The InChIKey is TXEPXCZNWYTGCO-VWDLYUFVSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-26-14-16(23(28)27(2)25-31(29,30)17-7-4-3-5-8-17)11-19-18-9-6-10-20-22(18)15(13-24-20)12-21(19)26/h3-11,15-16,21,24-25H,12-14H2,1-2H3/t15?,16-,21-/m1/s1.
What are the key properties of (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide?
(6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide has a molecular weight of 438.55 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide is sourced from PubChem (CID 170723245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).