(3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid

C16H21NO3 — CID 70194908

IUPAC(3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid
SMILESCOc1cccc2c1C[C@@H]1C[C@H](C(=O)O)CN(C)[C@H]1C2
InChIInChI=1S/C16H21NO3/c1-17-9-12(16(18)19)6-11-7-13-10(8-14(11)17)4-3-5-15(13)20-2/h3-5,11-12,14H,6-9H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1
InChIKeyKLUGAPYQWZPQPT-OBJOEFQTSA-N
MW275.35 g/mol
LogP1.81
Rot. Bonds2

About (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid

(3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid (PubChem CID 70194908) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid
PubChem CID70194908
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid
SMILESCOc1cccc2c1C[C@@H]1C[C@H](C(=O)O)CN(C)[C@H]1C2
InChIInChI=1S/C16H21NO3/c1-17-9-12(16(18)19)6-11-7-13-10(8-14(11)17)4-3-5-15(13)20-2/h3-5,11-12,14H,6-9H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1
InChIKeyKLUGAPYQWZPQPT-OBJOEFQTSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid?
The IUPAC name of (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid (CID 70194908) is (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid is COc1cccc2c1C[C@@H]1C[C@H](C(=O)O)CN(C)[C@H]1C2.
What is the InChIKey of (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid?
The InChIKey is KLUGAPYQWZPQPT-OBJOEFQTSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-9-12(16(18)19)6-11-7-13-10(8-14(11)17)4-3-5-15(13)20-2/h3-5,11-12,14H,6-9H2,1-2H3,(H,18,19)/t11-,12-,14-/m0/s1.
What are the key properties of (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid?
(3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,10aS)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carboxylic acid is sourced from PubChem (CID 70194908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).