(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone

C14H17ClN2O2 — CID 119779113

IUPAC(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone
SMILESO=C(C1CC(O)CN1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C14H17ClN2O2/c15-12-3-1-2-9-8-17(5-4-11(9)12)14(19)13-6-10(18)7-16-13/h1-3,10,13,16,18H,4-8H2
InChIKeyVTMNINJAVFAJBE-UHFFFAOYSA-N
MW280.75 g/mol
LogP0.95
Rot. Bonds1

About (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone

(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone (PubChem CID 119779113) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone
PubChem CID119779113
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone
SMILESO=C(C1CC(O)CN1)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C14H17ClN2O2/c15-12-3-1-2-9-8-17(5-4-11(9)12)14(19)13-6-10(18)7-16-13/h1-3,10,13,16,18H,4-8H2
InChIKeyVTMNINJAVFAJBE-UHFFFAOYSA-N
XLogP0.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943586
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119756635
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 124689770
(9-amino-3-bicyclo[3.3.1]nonanyl)-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120990503
[2-(2-chlorophenyl)morpholin-4-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119774918
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 60947717
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119747850
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119852095
azepan-1-yl-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943560
[(2R)-1-benzoylpiperidin-2-yl]-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 124758497
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone?
The IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone (CID 119779113) is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone.
What is the SMILES notation for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone?
The canonical SMILES for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone is O=C(C1CC(O)CN1)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone?
The InChIKey is VTMNINJAVFAJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-12-3-1-2-9-8-17(5-4-11(9)12)14(19)13-6-10(18)7-16-13/h1-3,10,13,16,18H,4-8H2.
What are the key properties of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone?
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone has a molecular weight of 280.75 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone is sourced from PubChem (CID 119779113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).