(3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H30N4O — CID 154812888

IUPAC(3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cnn([C@H]2C[C@H]3CN(C4CCN(C)CC4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C18H30N4O/c1-13-9-19-22(10-13)17-7-14-11-21(12-15(14)8-18(17)23)16-3-5-20(2)6-4-16/h9-10,14-18,23H,3-8,11-12H2,1-2H3/t14-,15+,17-,18-/m0/s1
InChIKeyWGQMHMMHIOXEQQ-MVJTYMMSSA-N
MW318.46 g/mol
LogP1.53
Rot. Bonds2

About (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 154812888) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID154812888
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name(3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cnn([C@H]2C[C@H]3CN(C4CCN(C)CC4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C18H30N4O/c1-13-9-19-22(10-13)17-7-14-11-21(12-15(14)8-18(17)23)16-3-5-20(2)6-4-16/h9-10,14-18,23H,3-8,11-12H2,1-2H3/t14-,15+,17-,18-/m0/s1
InChIKeyWGQMHMMHIOXEQQ-MVJTYMMSSA-N
XLogP1.53
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812865
(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812872
(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154812890
(3aS,5S,6S,7aR)-2-(4,4-difluorocyclohexyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154813080
4-Ethyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
CID 61765806
4-Tert-butyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
CID 61765996
2-[Methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-propan-2-ylcyclohexan-1-ol
CID 62704131
2-(4-Methylpyrazol-1-yl)-4-propan-2-ylcyclohexan-1-ol
CID 62709224
(3aS,5S,6S,7aR)-N-cyclopentyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 154812842
(3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 154812845
(3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 154812847
(3aS,5S,6S,7aR)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 154812848

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 154812888) is (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1cnn([C@H]2C[C@H]3CN(C4CCN(C)CC4)C[C@H]3C[C@@H]2O)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is WGQMHMMHIOXEQQ-MVJTYMMSSA-N. The full InChI is InChI=1S/C18H30N4O/c1-13-9-19-22(10-13)17-7-14-11-21(12-15(14)8-18(17)23)16-3-5-20(2)6-4-16/h9-10,14-18,23H,3-8,11-12H2,1-2H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 318.46 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-2-(1-methylpiperidin-4-yl)-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 154812888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).