2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol

C21H30N4O — CID 166298244

IUPAC2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNC2CCCC3CN(Cc4ccccc4)CC32)cn1
InChIInChI=1S/C21H30N4O/c26-10-9-25-14-18(12-23-25)11-22-21-8-4-7-19-15-24(16-20(19)21)13-17-5-2-1-3-6-17/h1-3,5-6,12,14,19-22,26H,4,7-11,13,15-16H2
InChIKeyKWBRERLLGCWKBI-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.27
Rot. Bonds7

About 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol

2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol (PubChem CID 166298244) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
PubChem CID166298244
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(CNC2CCCC3CN(Cc4ccccc4)CC32)cn1
InChIInChI=1S/C21H30N4O/c26-10-9-25-14-18(12-23-25)11-22-21-8-4-7-19-15-24(16-20(19)21)13-17-5-2-1-3-6-17/h1-3,5-6,12,14,19-22,26H,4,7-11,13,15-16H2
InChIKeyKWBRERLLGCWKBI-UHFFFAOYSA-N
XLogP2.27
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol with MolForge

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Related Compounds

3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
CID 100903162
(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129446459
(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129374163
1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol
CID 100705836
2-[4-[[(2-tert-butylcyclohexyl)amino]methyl]pyrazol-1-yl]ethanol
CID 64831011
(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854119
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957
(3aR,4S,6aR)-2-benzyl-N-[(2-ethylpyrazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854124
3-[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]-N-methyl-N-phenylpropanamide
CID 75452590
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
N-[2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]ethyl]acetamide
CID 99579246

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol (CID 166298244) is 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol is OCCn1cc(CNC2CCCC3CN(Cc4ccccc4)CC32)cn1.
What is the InChIKey of 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol?
The InChIKey is KWBRERLLGCWKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c26-10-9-25-14-18(12-23-25)11-22-21-8-4-7-19-15-24(16-20(19)21)13-17-5-2-1-3-6-17/h1-3,5-6,12,14,19-22,26H,4,7-11,13,15-16H2.
What are the key properties of 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol?
2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol has a molecular weight of 354.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 166298244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).