3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C27H25N5O — CID 70904083

IUPAC3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(C(=O)C4=CC=CNC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H25N5O/c28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)31-24-7-11-32(12-8-24)27(33)22-5-2-9-29-17-22/h1-6,9-10,13-15,18,24,29,31H,7-8,11-12,17H2
InChIKeyGOVPRLNXGSZUKK-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.22
Rot. Bonds4

About 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 70904083) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID70904083
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(C(=O)C4=CC=CNC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H25N5O/c28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)31-24-7-11-32(12-8-24)27(33)22-5-2-9-29-17-22/h1-6,9-10,13-15,18,24,29,31H,7-8,11-12,17H2
InChIKeyGOVPRLNXGSZUKK-UHFFFAOYSA-N
XLogP4.22
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 70904083) is 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(NC3CCN(C(=O)C4=CC=CNC4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is GOVPRLNXGSZUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)31-24-7-11-32(12-8-24)27(33)22-5-2-9-29-17-22/h1-6,9-10,13-15,18,24,29,31H,7-8,11-12,17H2.
What are the key properties of 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 435.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 70904083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).