[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone

C17H19N5O — CID 133111868

IUPAC[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
SMILESCC1=CC[C@H]2CN(C(=O)c3ccnc(-n4cnnc4)c3)C[C@H]2C1
InChIInChI=1S/C17H19N5O/c1-12-2-3-14-8-21(9-15(14)6-12)17(23)13-4-5-18-16(7-13)22-10-19-20-11-22/h2,4-5,7,10-11,14-15H,3,6,8-9H2,1H3/t14-,15+/m0/s1
InChIKeyBZXWIEGJNCQDEZ-LSDHHAIUSA-N
MW309.37 g/mol
LogP2.09
Rot. Bonds2

About [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone

[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone (PubChem CID 133111868) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
PubChem CID133111868
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
SMILESCC1=CC[C@H]2CN(C(=O)c3ccnc(-n4cnnc4)c3)C[C@H]2C1
InChIInChI=1S/C17H19N5O/c1-12-2-3-14-8-21(9-15(14)6-12)17(23)13-4-5-18-16(7-13)22-10-19-20-11-22/h2,4-5,7,10-11,14-15H,3,6,8-9H2,1H3/t14-,15+/m0/s1
InChIKeyBZXWIEGJNCQDEZ-LSDHHAIUSA-N
XLogP2.09
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone with MolForge

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Related Compounds

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 56865135
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
CID 133138224
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 56863896
[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 155508884
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 91791890
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 70714057
5-methyl-2-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 146044587
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 133267483
[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 72909280
[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 95715751
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 74245609
N-(4-methylphenyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
CID 39890492

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone?
The IUPAC name of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone (CID 133111868) is [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone?
The canonical SMILES for [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone is CC1=CC[C@H]2CN(C(=O)c3ccnc(-n4cnnc4)c3)C[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone?
The InChIKey is BZXWIEGJNCQDEZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12-2-3-14-8-21(9-15(14)6-12)17(23)13-4-5-18-16(7-13)22-10-19-20-11-22/h2,4-5,7,10-11,14-15H,3,6,8-9H2,1H3/t14-,15+/m0/s1.
What are the key properties of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone?
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone has a molecular weight of 309.37 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 133111868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).