4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile

C23H23N3 — CID 10088709

IUPAC4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile
SMILESC[C@H]1CCCN1CCc1cc2ccc(-c3ccc(C#N)cc3)cc2cn1
InChIInChI=1S/C23H23N3/c1-17-3-2-11-26(17)12-10-23-14-21-9-8-20(13-22(21)16-25-23)19-6-4-18(15-24)5-7-19/h4-9,13-14,16-17H,2-3,10-12H2,1H3/t17-/m0/s1
InChIKeyJZZIBMGDYNYSSM-KRWDZBQOSA-N
MW341.46 g/mol
LogP4.80
Rot. Bonds4

About 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile

4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile (PubChem CID 10088709) has the molecular formula C23H23N3 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile
PubChem CID10088709
Molecular FormulaC23H23N3
Molecular Weight341.46 g/mol
Exact Mass341.19
IUPAC Name4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile
SMILESC[C@H]1CCCN1CCc1cc2ccc(-c3ccc(C#N)cc3)cc2cn1
InChIInChI=1S/C23H23N3/c1-17-3-2-11-26(17)12-10-23-14-21-9-8-20(13-22(21)16-25-23)19-6-4-18(15-24)5-7-19/h4-9,13-14,16-17H,2-3,10-12H2,1H3/t17-/m0/s1
InChIKeyJZZIBMGDYNYSSM-KRWDZBQOSA-N
XLogP4.80
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]pyridine-3-carbonitrile
CID 25196515
4-[6-[2-(2-methylpiperidin-1-yl)ethyl]naphthalen-2-yl]benzonitrile
CID 57418062
7-(3-chloro-4-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline
CID 25196516
4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
CID 11255988
(2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline
CID 159345163
2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-6-pyridin-4-ylquinoline
CID 10064429
(2R)-2-methyl-1-[2-[6-(4-methylphenyl)naphthalen-2-yl]ethyl]pyrrolidine
CID 11602364
2-[2-(2-methylpyrrolidin-1-yl)ethyl]-6-pyrimidin-5-ylquinoline
CID 67104660
2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile
CID 72748659
4-[6-[2-[2-(diethylamino)pyrrolidin-1-yl]ethyl]naphthalen-2-yl]benzonitrile
CID 10046373
2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-6-carbonitrile
CID 67534035
6-(6-methoxy-3-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
CID 10450377

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile?
The IUPAC name of 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile (CID 10088709) is 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile is C[C@H]1CCCN1CCc1cc2ccc(-c3ccc(C#N)cc3)cc2cn1.
What is the InChIKey of 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile?
The InChIKey is JZZIBMGDYNYSSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N3/c1-17-3-2-11-26(17)12-10-23-14-21-9-8-20(13-22(21)16-25-23)19-6-4-18(15-24)5-7-19/h4-9,13-14,16-17H,2-3,10-12H2,1H3/t17-/m0/s1.
What are the key properties of 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile?
4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile has a molecular weight of 341.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]isoquinolin-7-yl]benzonitrile is sourced from PubChem (CID 10088709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).