3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C29H26N4O2 — CID 59535013

IUPAC3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCOc1cccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1
InChIInChI=1S/C29H26N4O2/c1-35-26-7-3-6-23(16-26)29(34)33-12-9-25(10-13-33)32-28-17-24(15-22-8-11-31-19-27(22)28)21-5-2-4-20(14-21)18-30/h2-8,11,14-17,19,25,32H,9-10,12-13H2,1H3
InChIKeyXXENQOIMECXVTL-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.50
Rot. Bonds5

About 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59535013) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59535013
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCOc1cccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1
InChIInChI=1S/C29H26N4O2/c1-35-26-7-3-6-23(16-26)29(34)33-12-9-25(10-13-33)32-28-17-24(15-22-8-11-31-19-27(22)28)21-5-2-4-20(14-21)18-30/h2-8,11,14-17,19,25,32H,9-10,12-13H2,1H3
InChIKeyXXENQOIMECXVTL-UHFFFAOYSA-N
XLogP5.50
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59535013) is 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is COc1cccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.
What is the InChIKey of 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is XXENQOIMECXVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-35-26-7-3-6-23(16-26)29(34)33-12-9-25(10-13-33)32-28-17-24(15-22-8-11-31-19-27(22)28)21-5-2-4-20(14-21)18-30/h2-8,11,14-17,19,25,32H,9-10,12-13H2,1H3.
What are the key properties of 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 462.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59535013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).