4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile

C23H21N3O — CID 70665383

IUPAC4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile
SMILESCc1ccnc(COc2ccc(C#N)cc2-c2ccc3c(c2)CNCC3)c1
InChIInChI=1S/C23H21N3O/c1-16-6-9-26-21(10-16)15-27-23-5-2-17(13-24)11-22(23)19-4-3-18-7-8-25-14-20(18)12-19/h2-6,9-12,25H,7-8,14-15H2,1H3
InChIKeyIBHQZHUBYMMFSR-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.15
Rot. Bonds4

About 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile

4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile (PubChem CID 70665383) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile
PubChem CID70665383
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile
SMILESCc1ccnc(COc2ccc(C#N)cc2-c2ccc3c(c2)CNCC3)c1
InChIInChI=1S/C23H21N3O/c1-16-6-9-26-21(10-16)15-27-23-5-2-17(13-24)11-22(23)19-4-3-18-7-8-25-14-20(18)12-19/h2-6,9-12,25H,7-8,14-15H2,1H3
InChIKeyIBHQZHUBYMMFSR-UHFFFAOYSA-N
XLogP4.15
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile?
The IUPAC name of 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile (CID 70665383) is 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile.
What is the SMILES notation for 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile?
The canonical SMILES for 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile is Cc1ccnc(COc2ccc(C#N)cc2-c2ccc3c(c2)CNCC3)c1.
What is the InChIKey of 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile?
The InChIKey is IBHQZHUBYMMFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-16-6-9-26-21(10-16)15-27-23-5-2-17(13-24)11-22(23)19-4-3-18-7-8-25-14-20(18)12-19/h2-6,9-12,25H,7-8,14-15H2,1H3.
What are the key properties of 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile?
4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile has a molecular weight of 355.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-pyridinyl)methoxy]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzonitrile is sourced from PubChem (CID 70665383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).