(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid

C18H22N2O3 — CID 70055927

IUPAC(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCO[C@]12C[C@@H](C(=O)O)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
InChIInChI=1S/C18H22N2O3/c1-19-9-11-7-15-18(23-3,8-12(17(21)22)10-20(15)2)13-5-4-6-14(19)16(11)13/h4-6,9,12,15H,7-8,10H2,1-3H3,(H,21,22)/t12-,15-,18+/m1/s1
InChIKeyLZMDLNHSRCZKSI-DWQUBVKVSA-N
MW314.39 g/mol
LogP1.98
Rot. Bonds2

About (6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid

(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid (PubChem CID 70055927) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid
PubChem CID70055927
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCO[C@]12C[C@@H](C(=O)O)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
InChIInChI=1S/C18H22N2O3/c1-19-9-11-7-15-18(23-3,8-12(17(21)22)10-20(15)2)13-5-4-6-14(19)16(11)13/h4-6,9,12,15H,7-8,10H2,1-3H3,(H,21,22)/t12-,15-,18+/m1/s1
InChIKeyLZMDLNHSRCZKSI-DWQUBVKVSA-N
XLogP1.98
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.98
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,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid?
The IUPAC name of (6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid (CID 70055927) is (6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid.
What is the SMILES notation for (6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid?
The canonical SMILES for (6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid is CO[C@]12C[C@@H](C(=O)O)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13.
What is the InChIKey of (6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid?
The InChIKey is LZMDLNHSRCZKSI-DWQUBVKVSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-19-9-11-7-15-18(23-3,8-12(17(21)22)10-20(15)2)13-5-4-6-14(19)16(11)13/h4-6,9,12,15H,7-8,10H2,1-3H3,(H,21,22)/t12-,15-,18+/m1/s1.
What are the key properties of (6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid?
(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-carboxylic acid is sourced from PubChem (CID 70055927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).