3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile

C24H20ClN3O — CID 121273074

IUPAC3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
SMILESC[C@H]1c2cccc(-c3cccnc3)c2CCN1C(=O)Cc1c(Cl)cccc1C#N
InChIInChI=1S/C24H20ClN3O/c1-16-19-7-3-8-20(18-6-4-11-27-15-18)21(19)10-12-28(16)24(29)13-22-17(14-26)5-2-9-23(22)25/h2-9,11,15-16H,10,12-13H2,1H3/t16-/m0/s1
InChIKeyPJUCPHICQBSRFK-INIZCTEOSA-N
MW401.90 g/mol
LogP4.96
Rot. Bonds3

About 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile

3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile (PubChem CID 121273074) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
PubChem CID121273074
Molecular FormulaC24H20ClN3O
Molecular Weight401.90 g/mol
Exact Mass401.13
IUPAC Name3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
SMILESC[C@H]1c2cccc(-c3cccnc3)c2CCN1C(=O)Cc1c(Cl)cccc1C#N
InChIInChI=1S/C24H20ClN3O/c1-16-19-7-3-8-20(18-6-4-11-27-15-18)21(19)10-12-28(16)24(29)13-22-17(14-26)5-2-9-23(22)25/h2-9,11,15-16H,10,12-13H2,1H3/t16-/m0/s1
InChIKeyPJUCPHICQBSRFK-INIZCTEOSA-N
XLogP4.96
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile (CID 121273074) is 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile is C[C@H]1c2cccc(-c3cccnc3)c2CCN1C(=O)Cc1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile?
The InChIKey is PJUCPHICQBSRFK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20ClN3O/c1-16-19-7-3-8-20(18-6-4-11-27-15-18)21(19)10-12-28(16)24(29)13-22-17(14-26)5-2-9-23(22)25/h2-9,11,15-16H,10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile?
3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile has a molecular weight of 401.90 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 121273074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).