(4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C19H28ClN3O — CID 133124831

IUPAC(4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1CN(CC1CNNC1c1ccc(Cl)cc1)CC2
InChIInChI=1S/C19H28ClN3O/c20-17-6-4-14(5-7-17)18-15(11-21-22-18)12-23-10-9-19(24)8-2-1-3-16(19)13-23/h4-7,15-16,18,21-22,24H,1-3,8-13H2/t15?,16-,18?,19-/m0/s1
InChIKeyXRMYIPNMXCOOLS-JZRYZNKLSA-N
MW349.91 g/mol
LogP2.73
Rot. Bonds3

About (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 133124831) has the molecular formula C19H28ClN3O and a molecular weight of 349.91 g/mol. Its IUPAC name is (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID133124831
Molecular FormulaC19H28ClN3O
Molecular Weight349.91 g/mol
Exact Mass349.19
IUPAC Name(4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1CN(CC1CNNC1c1ccc(Cl)cc1)CC2
InChIInChI=1S/C19H28ClN3O/c20-17-6-4-14(5-7-17)18-15(11-21-22-18)12-23-10-9-19(24)8-2-1-3-16(19)13-23/h4-7,15-16,18,21-22,24H,1-3,8-13H2/t15?,16-,18?,19-/m0/s1
InChIKeyXRMYIPNMXCOOLS-JZRYZNKLSA-N
XLogP2.73
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116411
2-[(4-iodophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103510
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114973
4-(4-chlorophenyl)-1-[[3-(6-methoxynaphthalen-2-yl)pyrazolidin-4-yl]methyl]piperidin-4-ol
CID 74804644
2-[1-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]-N-methylacetamide
CID 75594509
2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095355
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
CID 81096048
[4-[(2-chlorophenyl)methyl]-1-[(3-phenylpyrazolidin-4-yl)methyl]piperidin-4-yl]methanol
CID 74552846
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097432
N-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 134127827
2-[(5-methyloxolan-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103137662

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 133124831) is (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O[C@]12CCCC[C@H]1CN(CC1CNNC1c1ccc(Cl)cc1)CC2.
What is the InChIKey of (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XRMYIPNMXCOOLS-JZRYZNKLSA-N. The full InChI is InChI=1S/C19H28ClN3O/c20-17-6-4-14(5-7-17)18-15(11-21-22-18)12-23-10-9-19(24)8-2-1-3-16(19)13-23/h4-7,15-16,18,21-22,24H,1-3,8-13H2/t15?,16-,18?,19-/m0/s1.
What are the key properties of (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 349.91 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 133124831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).