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

C14H18N2O2 — CID 107217468

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
SMILESO=C(C1CNCc2ccccc21)N1CC[C@H](O)C1
InChIInChI=1S/C14H18N2O2/c17-11-5-6-16(9-11)14(18)13-8-15-7-10-3-1-2-4-12(10)13/h1-4,11,13,15,17H,5-9H2/t11-,13?/m0/s1
InChIKeyBTILIBFASDCGJY-AMGKYWFPSA-N
MW246.31 g/mol
LogP0.47
Rot. Bonds1

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

[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone (PubChem CID 107217468) 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-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
PubChem CID107217468
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
SMILESO=C(C1CNCc2ccccc21)N1CC[C@H](O)C1
InChIInChI=1S/C14H18N2O2/c17-11-5-6-16(9-11)14(18)13-8-15-7-10-3-1-2-4-12(10)13/h1-4,11,13,15,17H,5-9H2/t11-,13?/m0/s1
InChIKeyBTILIBFASDCGJY-AMGKYWFPSA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65262533
(4-hydroxy-3-methylpiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 114678463
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66395557
2,3-dihydro-1H-indol-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107217204
piperidin-1-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260359
(3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 81121194
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 82584257
(1-oxo-1,4-thiazinan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65262107
(1,1-dioxo-1,4-thiazinan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260608
(4,4-dimethylazepan-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65281483
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
(4-propylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260455

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone (CID 107217468) is [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone is O=C(C1CNCc2ccccc21)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
The InChIKey is BTILIBFASDCGJY-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-11-5-6-16(9-11)14(18)13-8-15-7-10-3-1-2-4-12(10)13/h1-4,11,13,15,17H,5-9H2/t11-,13?/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone has a molecular weight of 246.31 g/mol, XLogP of 0.47, 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-4-yl)methanone is sourced from PubChem (CID 107217468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).