2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide

C16H24N4O — CID 43599526

IUPAC2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(N)=O)c(N2C[C@H]3CCC(N)C[C@H]3C2)n1
InChIInChI=1S/C16H24N4O/c1-9-5-10(2)19-16(14(9)15(18)21)20-7-11-3-4-13(17)6-12(11)8-20/h5,11-13H,3-4,6-8,17H2,1-2H3,(H2,18,21)/t11-,12+,13?/m1/s1
InChIKeyLRMQBLFKNSOQKS-OJRHAOMCSA-N
MW288.39 g/mol
LogP1.36
Rot. Bonds2

About 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide

2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide (PubChem CID 43599526) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide
PubChem CID43599526
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(N)=O)c(N2C[C@H]3CCC(N)C[C@H]3C2)n1
InChIInChI=1S/C16H24N4O/c1-9-5-10(2)19-16(14(9)15(18)21)20-7-11-3-4-13(17)6-12(11)8-20/h5,11-13H,3-4,6-8,17H2,1-2H3,(H2,18,21)/t11-,12+,13?/m1/s1
InChIKeyLRMQBLFKNSOQKS-OJRHAOMCSA-N
XLogP1.36
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-aminocyclohexyl)-methylamino]-4,6-dimethylpyridine-3-carboxamide
CID 79115806
2-(azepan-1-yl)-4,6-dimethylpyridine-3-carboxamide
CID 17436858
4,6-dimethyl-2-[4-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 63249057
methyl 1-(3-carbamoyl-4,6-dimethyl-2-pyridinyl)pyrrolidine-3-carboxylate
CID 112731118
methyl 1-(3-carbamoyl-4,6-dimethyl-2-pyridinyl)piperidine-3-carboxylate
CID 78920412
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-methylpyrimidine-4-carbonitrile
CID 107552401
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide
CID 62307641
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide
CID 61177113
2-(3,3-dimethylpiperazin-1-yl)-4,6-dimethylpyridine-3-carboxamide
CID 82994231
2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
CID 61177320
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,6-dimethylpyridine-3-carboxylic acid
CID 81464871
2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carboxamide
CID 63761971

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide (CID 43599526) is 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide is Cc1cc(C)c(C(N)=O)c(N2C[C@H]3CCC(N)C[C@H]3C2)n1.
What is the InChIKey of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide?
The InChIKey is LRMQBLFKNSOQKS-OJRHAOMCSA-N. The full InChI is InChI=1S/C16H24N4O/c1-9-5-10(2)19-16(14(9)15(18)21)20-7-11-3-4-13(17)6-12(11)8-20/h5,11-13H,3-4,6-8,17H2,1-2H3,(H2,18,21)/t11-,12+,13?/m1/s1.
What are the key properties of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide?
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 43599526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).