2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride

C18H22ClN3O — CID 52948803

IUPAC2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride
SMILESCl.c1ccc2c(c1)CN(c1cncc(OC[C@@H]3CCCN3)c1)C2
InChIInChI=1S/C18H21N3O.ClH/c1-2-5-15-12-21(11-14(15)4-1)17-8-18(10-19-9-17)22-13-16-6-3-7-20-16;/h1-2,4-5,8-10,16,20H,3,6-7,11-13H2;1H/t16-;/m0./s1
InChIKeyJIMSLTDHRCUGSQ-NTISSMGPSA-N
MW331.85 g/mol
LogP3.15
Rot. Bonds4

About 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride

2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride (PubChem CID 52948803) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride.

Molecular Properties

Compound Name2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride
PubChem CID52948803
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride
SMILESCl.c1ccc2c(c1)CN(c1cncc(OC[C@@H]3CCCN3)c1)C2
InChIInChI=1S/C18H21N3O.ClH/c1-2-5-15-12-21(11-14(15)4-1)17-8-18(10-19-9-17)22-13-16-6-3-7-20-16;/h1-2,4-5,8-10,16,20H,3,6-7,11-13H2;1H/t16-;/m0./s1
InChIKeyJIMSLTDHRCUGSQ-NTISSMGPSA-N
XLogP3.15
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride?
The IUPAC name of 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride (CID 52948803) is 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride.
What is the SMILES notation for 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride?
The canonical SMILES for 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride is Cl.c1ccc2c(c1)CN(c1cncc(OC[C@@H]3CCCN3)c1)C2.
What is the InChIKey of 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride?
The InChIKey is JIMSLTDHRCUGSQ-NTISSMGPSA-N. The full InChI is InChI=1S/C18H21N3O.ClH/c1-2-5-15-12-21(11-14(15)4-1)17-8-18(10-19-9-17)22-13-16-6-3-7-20-16;/h1-2,4-5,8-10,16,20H,3,6-7,11-13H2;1H/t16-;/m0./s1.
What are the key properties of 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride?
2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride has a molecular weight of 331.85 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]-1,3-dihydroisoindole;hydrochloride is sourced from PubChem (CID 52948803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).