1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

C28H30N6O — CID 162095531

IUPAC1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CCC2(CC1)CC(c1cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn1)C2
InChIInChI=1S/C28H30N6O/c1-33-9-6-28(7-10-33)15-23(16-28)25-13-20(5-8-29-25)27(35)14-24-12-22-11-19(3-4-21(22)17-30-24)26-18-34(2)32-31-26/h3-5,8,11-13,17-18,23H,6-7,9-10,14-16H2,1-2H3
InChIKeyZEEWAPAQUXSXHB-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.44
Rot. Bonds5

About 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone

1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 162095531) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID162095531
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CCC2(CC1)CC(c1cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn1)C2
InChIInChI=1S/C28H30N6O/c1-33-9-6-28(7-10-33)15-23(16-28)25-13-20(5-8-29-25)27(35)14-24-12-22-11-19(3-4-21(22)17-30-24)26-18-34(2)32-31-26/h3-5,8,11-13,17-18,23H,6-7,9-10,14-16H2,1-2H3
InChIKeyZEEWAPAQUXSXHB-UHFFFAOYSA-N
XLogP4.44
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(1-methylpiperidin-4-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 159579940
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 153226798
1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 147729876
1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 158644367
1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]-2-[3-(1-methyltriazol-4-yl)-1,7-naphthyridin-6-yl]ethanone
CID 148801769
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]ethanone
CID 147183577
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 152926509
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]ethanone
CID 147372475
1-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylbutan-2-one
CID 153255415
1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 158644364
4-[2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carbaldehyde
CID 159019743
1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 162238500

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone (CID 162095531) is 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is CN1CCC2(CC1)CC(c1cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn1)C2.
What is the InChIKey of 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is ZEEWAPAQUXSXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-33-9-6-28(7-10-33)15-23(16-28)25-13-20(5-8-29-25)27(35)14-24-12-22-11-19(3-4-21(22)17-30-24)26-18-34(2)32-31-26/h3-5,8,11-13,17-18,23H,6-7,9-10,14-16H2,1-2H3.
What are the key properties of 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone?
1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 466.59 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 162095531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).