1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

C18H26N2OS — CID 99827142

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCSC[C@H]1CCCN1CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2OS/c1-22-14-17-7-4-10-19(17)12-9-18(21)20-11-8-15-5-2-3-6-16(15)13-20/h2-3,5-6,17H,4,7-14H2,1H3/t17-/m1/s1
InChIKeyRVNIBRPYUAAQRW-QGZVFWFLSA-N
MW318.49 g/mol
LogP2.79
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 99827142) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID99827142
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCSC[C@H]1CCCN1CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2OS/c1-22-14-17-7-4-10-19(17)12-9-18(21)20-11-8-15-5-2-3-6-16(15)13-20/h2-3,5-6,17H,4,7-14H2,1H3/t17-/m1/s1
InChIKeyRVNIBRPYUAAQRW-QGZVFWFLSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
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1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
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CID 18108216
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CID 27396946
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (CID 99827142) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is CSC[C@H]1CCCN1CCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is RVNIBRPYUAAQRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-22-14-17-7-4-10-19(17)12-9-18(21)20-11-8-15-5-2-3-6-16(15)13-20/h2-3,5-6,17H,4,7-14H2,1H3/t17-/m1/s1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 318.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2R)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99827142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).