(4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C18H24N6O — CID 94030810

IUPAC(4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)nc1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H24N6O/c25-18(23-8-7-15-3-1-2-4-16(15)11-23)21-10-14-5-6-17(20-9-14)24-13-19-12-22-24/h5-6,9,12-13,15-16H,1-4,7-8,10-11H2,(H,21,25)/t15-,16+/m0/s1
InChIKeyWZIUOQCLUFDBJH-JKSUJKDBSA-N
MW340.43 g/mol
LogP2.38
Rot. Bonds3

About (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 94030810) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID94030810
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name(4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)nc1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H24N6O/c25-18(23-8-7-15-3-1-2-4-16(15)11-23)21-10-14-5-6-17(20-9-14)24-13-19-12-22-24/h5-6,9,12-13,15-16H,1-4,7-8,10-11H2,(H,21,25)/t15-,16+/m0/s1
InChIKeyWZIUOQCLUFDBJH-JKSUJKDBSA-N
XLogP2.38
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

1-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-3-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94030807
3-hydroxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboxamide
CID 110901464
3-(hydroxymethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 111443773
1-(2,2,6,6-tetramethylpiperidin-4-yl)-3-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 167749837
2-cyclopentyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide
CID 166240278
3-(4-methoxyphenyl)-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboxamide
CID 51131145
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 30938195
1-[(2R)-1-morpholin-4-ylpropan-2-yl]-3-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 95124262
2-morpholin-4-yl-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 47041480
1-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 167781594
2-cyclopentyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 87036049
N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442062

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 94030810) is (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is O=C(NCc1ccc(-n2cncn2)nc1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is WZIUOQCLUFDBJH-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24N6O/c25-18(23-8-7-15-3-1-2-4-16(15)11-23)21-10-14-5-6-17(20-9-14)24-13-19-12-22-24/h5-6,9,12-13,15-16H,1-4,7-8,10-11H2,(H,21,25)/t15-,16+/m0/s1.
What are the key properties of (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 94030810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).