(2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid

C19H27NO4 — CID 15433304

IUPAC(2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCOC[C@@]1(CCC(C)=C(C)C)Nc2ccc(C(=O)O)cc2C[C@H]1O
InChIInChI=1S/C19H27NO4/c1-12(2)13(3)7-8-19(11-24-4)17(21)10-15-9-14(18(22)23)5-6-16(15)20-19/h5-6,9,17,20-21H,7-8,10-11H2,1-4H3,(H,22,23)/t17-,19-/m1/s1
InChIKeyUPPKBBHOCCCWOG-IEBWSBKVSA-N
MW333.43 g/mol
LogP3.24
Rot. Bonds6

About (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid

(2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 15433304) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID15433304
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCOC[C@@]1(CCC(C)=C(C)C)Nc2ccc(C(=O)O)cc2C[C@H]1O
InChIInChI=1S/C19H27NO4/c1-12(2)13(3)7-8-19(11-24-4)17(21)10-15-9-14(18(22)23)5-6-16(15)20-19/h5-6,9,17,20-21H,7-8,10-11H2,1-4H3,(H,22,23)/t17-,19-/m1/s1
InChIKeyUPPKBBHOCCCWOG-IEBWSBKVSA-N
XLogP3.24
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid (CID 15433304) is (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid is COC[C@@]1(CCC(C)=C(C)C)Nc2ccc(C(=O)O)cc2C[C@H]1O.
What is the InChIKey of (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is UPPKBBHOCCCWOG-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12(2)13(3)7-8-19(11-24-4)17(21)10-15-9-14(18(22)23)5-6-16(15)20-19/h5-6,9,17,20-21H,7-8,10-11H2,1-4H3,(H,22,23)/t17-,19-/m1/s1.
What are the key properties of (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid?
(2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 15433304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).