5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile

C25H21ClN4 — CID 126669577

IUPAC5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile
SMILESCC(N[C@H](C)c1cccc(Cl)c1)c1cc2ccccc2c(-c2ccc(C#N)nc2)n1
InChIInChI=1S/C25H21ClN4/c1-16(18-7-5-8-21(26)12-18)29-17(2)24-13-19-6-3-4-9-23(19)25(30-24)20-10-11-22(14-27)28-15-20/h3-13,15-17,29H,1-2H3/t16-,17?/m1/s1
InChIKeyGIBYQQVRKLIXNR-TZHYSIJRSA-N
MW412.92 g/mol
LogP6.23
Rot. Bonds5

About 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile

5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile (PubChem CID 126669577) has the molecular formula C25H21ClN4 and a molecular weight of 412.92 g/mol. Its IUPAC name is 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile
PubChem CID126669577
Molecular FormulaC25H21ClN4
Molecular Weight412.92 g/mol
Exact Mass412.15
IUPAC Name5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile
SMILESCC(N[C@H](C)c1cccc(Cl)c1)c1cc2ccccc2c(-c2ccc(C#N)nc2)n1
InChIInChI=1S/C25H21ClN4/c1-16(18-7-5-8-21(26)12-18)29-17(2)24-13-19-6-3-4-9-23(19)25(30-24)20-10-11-22(14-27)28-15-20/h3-13,15-17,29H,1-2H3/t16-,17?/m1/s1
InChIKeyGIBYQQVRKLIXNR-TZHYSIJRSA-N
XLogP6.23
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile (CID 126669577) is 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile is CC(N[C@H](C)c1cccc(Cl)c1)c1cc2ccccc2c(-c2ccc(C#N)nc2)n1.
What is the InChIKey of 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile?
The InChIKey is GIBYQQVRKLIXNR-TZHYSIJRSA-N. The full InChI is InChI=1S/C25H21ClN4/c1-16(18-7-5-8-21(26)12-18)29-17(2)24-13-19-6-3-4-9-23(19)25(30-24)20-10-11-22(14-27)28-15-20/h3-13,15-17,29H,1-2H3/t16-,17?/m1/s1.
What are the key properties of 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile?
5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile has a molecular weight of 412.92 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 126669577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).