(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C21H21NO7 — CID 10524953

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCN1C(=O)c2cc(OC)c(OC)cc2[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO7/c1-4-22-19(11-5-6-14-17(7-11)29-10-28-14)18(21(24)25)12-8-15(26-2)16(27-3)9-13(12)20(22)23/h5-9,18-19H,4,10H2,1-3H3,(H,24,25)/t18-,19-/m1/s1
InChIKeyVJTCQSMONQJEAT-RTBURBONSA-N
MW399.40 g/mol
LogP2.82
Rot. Bonds5

About (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 10524953) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID10524953
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCN1C(=O)c2cc(OC)c(OC)cc2[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO7/c1-4-22-19(11-5-6-14-17(7-11)29-10-28-14)18(21(24)25)12-8-15(26-2)16(27-3)9-13(12)20(22)23/h5-9,18-19H,4,10H2,1-3H3,(H,24,25)/t18-,19-/m1/s1
InChIKeyVJTCQSMONQJEAT-RTBURBONSA-N
XLogP2.82
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062096
3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10456688
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69272854
2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 23345224
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
(3R,4S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 51387064
(3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 92906964
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 10524953) is (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCN1C(=O)c2cc(OC)c(OC)cc2[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-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is VJTCQSMONQJEAT-RTBURBONSA-N. The full InChI is InChI=1S/C21H21NO7/c1-4-22-19(11-5-6-14-17(7-11)29-10-28-14)18(21(24)25)12-8-15(26-2)16(27-3)9-13(12)20(22)23/h5-9,18-19H,4,10H2,1-3H3,(H,24,25)/t18-,19-/m1/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 10524953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).