3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile

C21H27N5 — CID 88905201

IUPAC3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile
SMILESCN1CCC(NC2CC(C3=CC=C(C#N)NC3)=CC3=CC=NCC32)CC1
InChIInChI=1S/C21H27N5/c1-26-8-5-18(6-9-26)25-21-11-17(10-15-4-7-23-14-20(15)21)16-2-3-19(12-22)24-13-16/h2-4,7,10,18,20-21,24-25H,5-6,8-9,11,13-14H2,1H3
InChIKeyKGOZAKIOMCYZKM-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.93
Rot. Bonds3

About 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile

3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile (PubChem CID 88905201) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile
PubChem CID88905201
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile
SMILESCN1CCC(NC2CC(C3=CC=C(C#N)NC3)=CC3=CC=NCC32)CC1
InChIInChI=1S/C21H27N5/c1-26-8-5-18(6-9-26)25-21-11-17(10-15-4-7-23-14-20(15)21)16-2-3-19(12-22)24-13-16/h2-4,7,10,18,20-21,24-25H,5-6,8-9,11,13-14H2,1H3
InChIKeyKGOZAKIOMCYZKM-UHFFFAOYSA-N
XLogP1.93
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile?
The IUPAC name of 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile (CID 88905201) is 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile.
What is the SMILES notation for 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile?
The canonical SMILES for 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile is CN1CCC(NC2CC(C3=CC=C(C#N)NC3)=CC3=CC=NCC32)CC1.
What is the InChIKey of 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile?
The InChIKey is KGOZAKIOMCYZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-26-8-5-18(6-9-26)25-21-11-17(10-15-4-7-23-14-20(15)21)16-2-3-19(12-22)24-13-16/h2-4,7,10,18,20-21,24-25H,5-6,8-9,11,13-14H2,1H3.
What are the key properties of 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile?
3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(1-methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile is sourced from PubChem (CID 88905201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).