(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H22N2O4 — CID 39966786

IUPAC(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O4/c1-14(24)23-12-17-5-3-2-4-16(17)11-18(23)21(25)22-9-8-15-6-7-19-20(10-15)27-13-26-19/h2-7,10,18H,8-9,11-13H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyWIPNNEZVUCDEFL-GOSISDBHSA-N
MW366.42 g/mol
LogP2.05
Rot. Bonds4

About (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 39966786) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID39966786
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O4/c1-14(24)23-12-17-5-3-2-4-16(17)11-18(23)21(25)22-9-8-15-6-7-19-20(10-15)27-13-26-19/h2-7,10,18H,8-9,11-13H2,1H3,(H,22,25)/t18-/m1/s1
InChIKeyWIPNNEZVUCDEFL-GOSISDBHSA-N
XLogP2.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-acetyl-N-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95152790
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110606566
tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4907314
(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95293253
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea
CID 52521712
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362397
cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153991
(2R,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125148120
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399621
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzoylpiperidine-4-carboxamide
CID 110615621

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 39966786) is (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WIPNNEZVUCDEFL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(24)23-12-17-5-3-2-4-16(17)11-18(23)21(25)22-9-8-15-6-7-19-20(10-15)27-13-26-19/h2-7,10,18H,8-9,11-13H2,1H3,(H,22,25)/t18-/m1/s1.
What are the key properties of (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 39966786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).