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

C22H23NO7 — CID 10669420

IUPAC(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2cc(OC)c(OC)cc2[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO7/c1-4-7-23-20(12-5-6-15-18(8-12)30-11-29-15)19(22(25)26)13-9-16(27-2)17(28-3)10-14(13)21(23)24/h5-6,8-10,19-20H,4,7,11H2,1-3H3,(H,25,26)/t19-,20-/m1/s1
InChIKeyGERMFIFFSJPTNO-WOJBJXKFSA-N
MW413.43 g/mol
LogP3.21
Rot. Bonds6

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

(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 10669420) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID10669420
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCN1C(=O)c2cc(OC)c(OC)cc2[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO7/c1-4-7-23-20(12-5-6-15-18(8-12)30-11-29-15)19(22(25)26)13-9-16(27-2)17(28-3)10-14(13)21(23)24/h5-6,8-10,19-20H,4,7,11H2,1-3H3,(H,25,26)/t19-,20-/m1/s1
InChIKeyGERMFIFFSJPTNO-WOJBJXKFSA-N
XLogP3.21
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10524953
(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)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(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
4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 46113337
(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)-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
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69272854
3-[3,4-bis(phenylmethoxy)phenyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 18675675
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 10669420) is (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is CCCN1C(=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)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is GERMFIFFSJPTNO-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H23NO7/c1-4-7-23-20(12-5-6-15-18(8-12)30-11-29-15)19(22(25)26)13-9-16(27-2)17(28-3)10-14(13)21(23)24/h5-6,8-10,19-20H,4,7,11H2,1-3H3,(H,25,26)/t19-,20-/m1/s1.
What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 3.21, 6 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)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 10669420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).