(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C19H17NO5 — CID 11256278

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-2-20-17(11-7-8-14-15(9-11)25-10-24-14)16(19(22)23)12-5-3-4-6-13(12)18(20)21/h3-9,16-17H,2,10H2,1H3,(H,22,23)/t16-,17-/m1/s1
InChIKeyMCAXDDKVRKIYMT-IAGOWNOFSA-N
MW339.35 g/mol
LogP2.80
Rot. Bonds3

About (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 11256278) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID11256278
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-2-20-17(11-7-8-14-15(9-11)25-10-24-14)16(19(22)23)12-5-3-4-6-13(12)18(20)21/h3-9,16-17H,2,10H2,1H3,(H,22,23)/t16-,17-/m1/s1
InChIKeyMCAXDDKVRKIYMT-IAGOWNOFSA-N
XLogP2.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062096
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10524953
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 46113337
(3R,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062093
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10669420
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 93020565
(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020545
(3R,4S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 51387064
3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10456688

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 11256278) is (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is MCAXDDKVRKIYMT-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17NO5/c1-2-20-17(11-7-8-14-15(9-11)25-10-24-14)16(19(22)23)12-5-3-4-6-13(12)18(20)21/h3-9,16-17H,2,10H2,1H3,(H,22,23)/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 11256278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).