(6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid

C22H26N2O3 — CID 161372967

IUPAC(6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCCC(=O)CCCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)O)CN(C)[C@@H]1C2
InChIInChI=1S/C22H26N2O3/c1-3-16(25)6-5-9-24-13-14-11-20-18(10-15(22(26)27)12-23(20)2)17-7-4-8-19(24)21(14)17/h4,7-8,10,13,15,20H,3,5-6,9,11-12H2,1-2H3,(H,26,27)/t15-,20-/m1/s1
InChIKeyBUYAMVOMVJZVED-FOIQADDNSA-N
MW366.46 g/mol
LogP3.35
Rot. Bonds6

About (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid

(6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid (PubChem CID 161372967) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
PubChem CID161372967
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCCC(=O)CCCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)O)CN(C)[C@@H]1C2
InChIInChI=1S/C22H26N2O3/c1-3-16(25)6-5-9-24-13-14-11-20-18(10-15(22(26)27)12-23(20)2)17-7-4-8-19(24)21(14)17/h4,7-8,10,13,15,20H,3,5-6,9,11-12H2,1-2H3,(H,26,27)/t15-,20-/m1/s1
InChIKeyBUYAMVOMVJZVED-FOIQADDNSA-N
XLogP3.35
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
The IUPAC name of (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid (CID 161372967) is (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid.
What is the SMILES notation for (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
The canonical SMILES for (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid is CCC(=O)CCCn1cc2c3c(cccc31)C1=C[C@@H](C(=O)O)CN(C)[C@@H]1C2.
What is the InChIKey of (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
The InChIKey is BUYAMVOMVJZVED-FOIQADDNSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-16(25)6-5-9-24-13-14-11-20-18(10-15(22(26)27)12-23(20)2)17-7-4-8-19(24)21(14)17/h4,7-8,10,13,15,20H,3,5-6,9,11-12H2,1-2H3,(H,26,27)/t15-,20-/m1/s1.
What are the key properties of (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
(6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-7-methyl-4-(4-oxohexyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid is sourced from PubChem (CID 161372967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).