[(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone

C20H24N2OS — CID 167694651

IUPAC[(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1Cc2ccccc2C[C@@H]1CN1CCCCC1
InChIInChI=1S/C20H24N2OS/c23-20(19-9-6-12-24-19)22-14-17-8-3-2-7-16(17)13-18(22)15-21-10-4-1-5-11-21/h2-3,6-9,12,18H,1,4-5,10-11,13-15H2/t18-/m1/s1
InChIKeyIHPGIVGAWDSAMW-GOSISDBHSA-N
MW340.49 g/mol
LogP3.80
Rot. Bonds3

About [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone

[(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone (PubChem CID 167694651) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
PubChem CID167694651
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name[(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1Cc2ccccc2C[C@@H]1CN1CCCCC1
InChIInChI=1S/C20H24N2OS/c23-20(19-9-6-12-24-19)22-14-17-8-3-2-7-16(17)13-18(22)15-21-10-4-1-5-11-21/h2-3,6-9,12,18H,1,4-5,10-11,13-15H2/t18-/m1/s1
InChIKeyIHPGIVGAWDSAMW-GOSISDBHSA-N
XLogP3.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 29348207
3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90511006
(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39964905
tert-butyl 5-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-[[(3S)-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]phenoxy]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 165172322
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
2-methyl-1-[(3R)-3-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 165172270
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
CID 79319950
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 18545992
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 90146748
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 142428388
methyl (3S)-2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70245446

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone (CID 167694651) is [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1Cc2ccccc2C[C@@H]1CN1CCCCC1.
What is the InChIKey of [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
The InChIKey is IHPGIVGAWDSAMW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N2OS/c23-20(19-9-6-12-24-19)22-14-17-8-3-2-7-16(17)13-18(22)15-21-10-4-1-5-11-21/h2-3,6-9,12,18H,1,4-5,10-11,13-15H2/t18-/m1/s1.
What are the key properties of [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
[(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone has a molecular weight of 340.49 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 167694651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).