5-[(2S)-pyrrolidin-2-yl]isoquinoline

C13H14N2 — CID 66518641

IUPAC5-[(2S)-pyrrolidin-2-yl]isoquinoline
SMILESc1cc([C@@H]2CCCN2)c2ccncc2c1
InChIInChI=1S/C13H14N2/c1-3-10-9-14-8-6-11(10)12(4-1)13-5-2-7-15-13/h1,3-4,6,8-9,13,15H,2,5,7H2/t13-/m0/s1
InChIKeyKTNBOGXDNHRREF-ZDUSSCGKSA-N
MW198.27 g/mol
LogP2.66
Rot. Bonds1

About 5-[(2S)-pyrrolidin-2-yl]isoquinoline

5-[(2S)-pyrrolidin-2-yl]isoquinoline (PubChem CID 66518641) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 5-[(2S)-pyrrolidin-2-yl]isoquinoline.

Molecular Properties

Compound Name5-[(2S)-pyrrolidin-2-yl]isoquinoline
PubChem CID66518641
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name5-[(2S)-pyrrolidin-2-yl]isoquinoline
SMILESc1cc([C@@H]2CCCN2)c2ccncc2c1
InChIInChI=1S/C13H14N2/c1-3-10-9-14-8-6-11(10)12(4-1)13-5-2-7-15-13/h1,3-4,6,8-9,13,15H,2,5,7H2/t13-/m0/s1
InChIKeyKTNBOGXDNHRREF-ZDUSSCGKSA-N
XLogP2.66
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-naphthalen-1-ylpyrrolidine;hydrochloride
CID 154803630
2-naphthalen-1-ylpiperidine
CID 4209523
(2S)-2-naphthalen-1-ylazepane
CID 7048283
5-pyrrolidin-3-ylisoquinoline
CID 82607299
5-[(2R)-pyrrolidin-2-yl]quinoline
CID 66518640
8-[(2S)-pyrrolidin-2-yl]quinoline;dihydrochloride
CID 154574794
2-isoquinolin-5-ylcyclohexan-1-amine
CID 62812316
5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid
CID 117357645
N-(pyrrolidin-2-ylmethyl)isoquinoline-5-sulfonamide
CID 11818625
4-pyrrolidin-2-ylpyridine-3-carbonitrile
CID 82411637
4-isoquinolin-5-ylcyclohexan-1-one
CID 83262300
2-isoquinolin-5-yl-6-methylpiperidin-4-one
CID 82387921

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-pyrrolidin-2-yl]isoquinoline?
The IUPAC name of 5-[(2S)-pyrrolidin-2-yl]isoquinoline (CID 66518641) is 5-[(2S)-pyrrolidin-2-yl]isoquinoline.
What is the SMILES notation for 5-[(2S)-pyrrolidin-2-yl]isoquinoline?
The canonical SMILES for 5-[(2S)-pyrrolidin-2-yl]isoquinoline is c1cc([C@@H]2CCCN2)c2ccncc2c1.
What is the InChIKey of 5-[(2S)-pyrrolidin-2-yl]isoquinoline?
The InChIKey is KTNBOGXDNHRREF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14N2/c1-3-10-9-14-8-6-11(10)12(4-1)13-5-2-7-15-13/h1,3-4,6,8-9,13,15H,2,5,7H2/t13-/m0/s1.
What are the key properties of 5-[(2S)-pyrrolidin-2-yl]isoquinoline?
5-[(2S)-pyrrolidin-2-yl]isoquinoline has a molecular weight of 198.27 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-pyrrolidin-2-yl]isoquinoline is sourced from PubChem (CID 66518641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).