(6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid

C23H24N2O2 — CID 154117189

IUPAC(6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCN1C[C@H](C(=O)O)C=C2c3cccc4c3C(CN4)C(Cc3ccccc3)[C@H]21
InChIInChI=1S/C23H24N2O2/c1-25-13-15(23(26)27)11-18-16-8-5-9-20-21(16)19(12-24-20)17(22(18)25)10-14-6-3-2-4-7-14/h2-9,11,15,17,19,22,24H,10,12-13H2,1H3,(H,26,27)/t15-,17?,19?,22-/m1/s1
InChIKeyWOQNHLNQELONLQ-PRKFSKNXSA-N
MW360.46 g/mol
LogP3.47
Rot. Bonds3

About (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid

(6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid (PubChem CID 154117189) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
PubChem CID154117189
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCN1C[C@H](C(=O)O)C=C2c3cccc4c3C(CN4)C(Cc3ccccc3)[C@H]21
InChIInChI=1S/C23H24N2O2/c1-25-13-15(23(26)27)11-18-16-8-5-9-20-21(16)19(12-24-20)17(22(18)25)10-14-6-3-2-4-7-14/h2-9,11,15,17,19,22,24H,10,12-13H2,1H3,(H,26,27)/t15-,17?,19?,22-/m1/s1
InChIKeyWOQNHLNQELONLQ-PRKFSKNXSA-N
XLogP3.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid 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'-(benzenesulfonyl)-N,7-dimethyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide
CID 170723245
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246
1,2,2a,3-tetrahydrobenzo[cd]indole-3-carboxylic acid
CID 151968485
(6aR,9R)-N-propan-2-yl-4,5,5a,6,6a,7,8,9-octahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 164584950
2-benzyl-3,4-dihydro-2H-quinoxaline-1-carboxylic acid
CID 175563669
(2R)-2-benzyl-1-methylaziridine
CID 87174257
(6aR,9R)-5-bromo-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 139604159
3-(1-benzylpiperidin-4-yl)-2,3-dihydro-1H-quinolin-4-one
CID 139817344
(2S,5S)-5-benzyl-1,2-dimethylpiperazine
CID 82396489
(5S)-5-benzyl-1-methylimidazolidin-2-one
CID 95426078

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid?
The IUPAC name of (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid (CID 154117189) is (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid.
What is the SMILES notation for (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid?
The canonical SMILES for (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid is CN1C[C@H](C(=O)O)C=C2c3cccc4c3C(CN4)C(Cc3ccccc3)[C@H]21.
What is the InChIKey of (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid?
The InChIKey is WOQNHLNQELONLQ-PRKFSKNXSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-25-13-15(23(26)27)11-18-16-8-5-9-20-21(16)19(12-24-20)17(22(18)25)10-14-6-3-2-4-7-14/h2-9,11,15,17,19,22,24H,10,12-13H2,1H3,(H,26,27)/t15-,17?,19?,22-/m1/s1.
What are the key properties of (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid?
(6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid has a molecular weight of 360.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-6-benzyl-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid is sourced from PubChem (CID 154117189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).