[(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone

C20H22N6O2 — CID 129353467

IUPAC[(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone
SMILESCc1nc(Cn2cc(C(=O)N3c4ccccc4[C@]4(C)CCCC[C@H]34)nn2)no1
InChIInChI=1S/C20H22N6O2/c1-13-21-18(23-28-13)12-25-11-15(22-24-25)19(27)26-16-8-4-3-7-14(16)20(2)10-6-5-9-17(20)26/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyYDKSUIYAXMDEJP-PXNSSMCTSA-N
MW378.44 g/mol
LogP2.88
Rot. Bonds3

About [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone

[(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone (PubChem CID 129353467) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone
PubChem CID129353467
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name[(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone
SMILESCc1nc(Cn2cc(C(=O)N3c4ccccc4[C@]4(C)CCCC[C@H]34)nn2)no1
InChIInChI=1S/C20H22N6O2/c1-13-21-18(23-28-13)12-25-11-15(22-24-25)19(27)26-16-8-4-3-7-14(16)20(2)10-6-5-9-17(20)26/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyYDKSUIYAXMDEJP-PXNSSMCTSA-N
XLogP2.88
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone?
The IUPAC name of [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone (CID 129353467) is [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone?
The canonical SMILES for [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone is Cc1nc(Cn2cc(C(=O)N3c4ccccc4[C@]4(C)CCCC[C@H]34)nn2)no1.
What is the InChIKey of [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone?
The InChIKey is YDKSUIYAXMDEJP-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-21-18(23-28-13)12-25-11-15(22-24-25)19(27)26-16-8-4-3-7-14(16)20(2)10-6-5-9-17(20)26/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone?
[(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone has a molecular weight of 378.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aS)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl]-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 129353467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).