(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone

C21H24N6O — CID 146088736

IUPAC(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CC3CCCC(N)C3C2)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C21H24N6O/c1-13-20(21(28)26-11-15-4-2-6-18(22)17(15)12-26)24-25-27(13)16-7-8-19-14(10-16)5-3-9-23-19/h3,5,7-10,15,17-18H,2,4,6,11-12,22H2,1H3
InChIKeyXKXUZUPICZNMBM-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.32
Rot. Bonds2

About (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone

(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone (PubChem CID 146088736) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
PubChem CID146088736
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CC3CCCC(N)C3C2)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C21H24N6O/c1-13-20(21(28)26-11-15-4-2-6-18(22)17(15)12-26)24-25-27(13)16-7-8-19-14(10-16)5-3-9-23-19/h3,5,7-10,15,17-18H,2,4,6,11-12,22H2,1H3
InChIKeyXKXUZUPICZNMBM-UHFFFAOYSA-N
XLogP2.32
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-aminopiperidin-1-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone;dihydrochloride
CID 119373681
(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 120514143
1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-4-carboxamide
CID 119126304
[(3S)-3-(ethoxymethyl)piperidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 95378428
N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide
CID 119601545
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 146093015
(2R,3R)-2-methyl-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116374
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone
CID 107520270
[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 126812212
N-[2-(cycloheptylamino)ethyl]-5-methyl-1-quinolin-6-yltriazole-4-carboxamide
CID 119619674
N-(2-amino-1-cyclopropylethyl)-5-methyl-1-quinolin-6-yltriazole-4-carboxamide;dihydrochloride
CID 119613817
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 95973792

Frequently Asked Questions

What is the IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
The IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone (CID 146088736) is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone.
What is the SMILES notation for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
The canonical SMILES for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone is Cc1c(C(=O)N2CC3CCCC(N)C3C2)nnn1-c1ccc2ncccc2c1.
What is the InChIKey of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
The InChIKey is XKXUZUPICZNMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-13-20(21(28)26-11-15-4-2-6-18(22)17(15)12-26)24-25-27(13)16-7-8-19-14(10-16)5-3-9-23-19/h3,5,7-10,15,17-18H,2,4,6,11-12,22H2,1H3.
What are the key properties of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone?
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone has a molecular weight of 376.46 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone is sourced from PubChem (CID 146088736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).