2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C19H17NO5 — CID 154746730

IUPAC2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(C(=O)Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C19H17NO5/c21-18(9-12-4-5-16-17(8-12)25-11-24-16)20-7-6-13-2-1-3-14(19(22)23)15(13)10-20/h1-5,8H,6-7,9-11H2,(H,22,23)
InChIKeyZMSQMMVYMAYLNM-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.24
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 154746730) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID154746730
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(C(=O)Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C19H17NO5/c21-18(9-12-4-5-16-17(8-12)25-11-24-16)20-7-6-13-2-1-3-14(19(22)23)15(13)10-20/h1-5,8H,6-7,9-11H2,(H,22,23)
InChIKeyZMSQMMVYMAYLNM-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136556446
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110628029
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109136651
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone
CID 114523285
1-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 21390568

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 154746730) is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is O=C(O)c1cccc2c1CN(C(=O)Cc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is ZMSQMMVYMAYLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c21-18(9-12-4-5-16-17(8-12)25-11-24-16)20-7-6-13-2-1-3-14(19(22)23)15(13)10-20/h1-5,8H,6-7,9-11H2,(H,22,23).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 154746730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).