6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile

C15H15N3 — CID 144639146

IUPAC6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile
SMILESC[C@H]1CCCN1c1ccc2c(C#N)nccc2c1
InChIInChI=1S/C15H15N3/c1-11-3-2-8-18(11)13-4-5-14-12(9-13)6-7-17-15(14)10-16/h4-7,9,11H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyZHTQBZMKHQYZHQ-NSHDSACASA-N
MW237.31 g/mol
LogP3.10
Rot. Bonds1

About 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile

6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile (PubChem CID 144639146) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile
PubChem CID144639146
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile
SMILESC[C@H]1CCCN1c1ccc2c(C#N)nccc2c1
InChIInChI=1S/C15H15N3/c1-11-3-2-8-18(11)13-4-5-14-12(9-13)6-7-17-15(14)10-16/h4-7,9,11H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyZHTQBZMKHQYZHQ-NSHDSACASA-N
XLogP3.10
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile (CID 144639146) is 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile is C[C@H]1CCCN1c1ccc2c(C#N)nccc2c1.
What is the InChIKey of 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile?
The InChIKey is ZHTQBZMKHQYZHQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3/c1-11-3-2-8-18(11)13-4-5-14-12(9-13)6-7-17-15(14)10-16/h4-7,9,11H,2-3,8H2,1H3/t11-/m0/s1.
What are the key properties of 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile?
6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile has a molecular weight of 237.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 144639146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).