(6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid

C20H21NO4 — CID 101023818

IUPAC(6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid
SMILESCOc1ccc2c(c1)[C@@H]1Nc3ccc(C(=O)O)cc3C(C)(C)[C@@H]1OC2
InChIInChI=1S/C20H21NO4/c1-20(2)15-8-11(19(22)23)5-7-16(15)21-17-14-9-13(24-3)6-4-12(14)10-25-18(17)20/h4-9,17-18,21H,10H2,1-3H3,(H,22,23)/t17-,18+/m0/s1
InChIKeyXPSDCZSCVZUSGF-ZWKOTPCHSA-N
MW339.39 g/mol
LogP3.74
Rot. Bonds2

About (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid

(6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid (PubChem CID 101023818) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid
PubChem CID101023818
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid
SMILESCOc1ccc2c(c1)[C@@H]1Nc3ccc(C(=O)O)cc3C(C)(C)[C@@H]1OC2
InChIInChI=1S/C20H21NO4/c1-20(2)15-8-11(19(22)23)5-7-16(15)21-17-14-9-13(24-3)6-4-12(14)10-25-18(17)20/h4-9,17-18,21H,10H2,1-3H3,(H,22,23)/t17-,18+/m0/s1
InChIKeyXPSDCZSCVZUSGF-ZWKOTPCHSA-N
XLogP3.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid?
The IUPAC name of (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid (CID 101023818) is (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid.
What is the SMILES notation for (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid?
The canonical SMILES for (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid is COc1ccc2c(c1)[C@@H]1Nc3ccc(C(=O)O)cc3C(C)(C)[C@@H]1OC2.
What is the InChIKey of (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid?
The InChIKey is XPSDCZSCVZUSGF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21NO4/c1-20(2)15-8-11(19(22)23)5-7-16(15)21-17-14-9-13(24-3)6-4-12(14)10-25-18(17)20/h4-9,17-18,21H,10H2,1-3H3,(H,22,23)/t17-,18+/m0/s1.
What are the key properties of (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid?
(6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid is sourced from PubChem (CID 101023818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).