[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

C14H18N2O2 — CID 107217446

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)CNCC2)N1CC[C@H](O)C1
InChIInChI=1S/C14H18N2O2/c17-13-4-6-16(9-13)14(18)11-2-1-10-3-5-15-8-12(10)7-11/h1-2,7,13,15,17H,3-6,8-9H2/t13-/m0/s1
InChIKeyIRTRHYUIECTXNZ-ZDUSSCGKSA-N
MW246.31 g/mol
LogP0.54
Rot. Bonds1

About [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (PubChem CID 107217446) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
PubChem CID107217446
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)CNCC2)N1CC[C@H](O)C1
InChIInChI=1S/C14H18N2O2/c17-13-4-6-16(9-13)14(18)11-2-1-10-3-5-15-8-12(10)7-11/h1-2,7,13,15,17H,3-6,8-9H2/t13-/m0/s1
InChIKeyIRTRHYUIECTXNZ-ZDUSSCGKSA-N
XLogP0.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-3-methylpiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 114678333
[(3S)-3-hydroxypyrrolidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 79029502
2,3-dihydro-1H-indol-6-yl-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107222896
2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid
CID 116682378
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone
CID 25060401
2,3-dihydro-1H-isoindol-5-yl-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102957540
(4-aminophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916792
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
1-(2,3-dihydro-1H-isoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 115867074
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(4-amino-3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 94895188

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (CID 107217446) is [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is O=C(c1ccc2c(c1)CNCC2)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The InChIKey is IRTRHYUIECTXNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-13-4-6-16(9-13)14(18)11-2-1-10-3-5-15-8-12(10)7-11/h1-2,7,13,15,17H,3-6,8-9H2/t13-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone has a molecular weight of 246.31 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is sourced from PubChem (CID 107217446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).