(3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C16H24N4O2 — CID 154812847

IUPAC(3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCc1cnn([C@H]2C[C@H]3CN(C(=O)NC4CC4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C16H24N4O2/c1-10-6-17-20(7-10)14-4-11-8-19(9-12(11)5-15(14)21)16(22)18-13-2-3-13/h6-7,11-15,21H,2-5,8-9H2,1H3,(H,18,22)/t11-,12+,14-,15-/m0/s1
InChIKeyXFMSAKNPUDSXFL-NEBZKDRISA-N
MW304.39 g/mol
LogP1.31
Rot. Bonds2

About (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 154812847) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID154812847
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCc1cnn([C@H]2C[C@H]3CN(C(=O)NC4CC4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C16H24N4O2/c1-10-6-17-20(7-10)14-4-11-8-19(9-12(11)5-15(14)21)16(22)18-13-2-3-13/h6-7,11-15,21H,2-5,8-9H2,1H3,(H,18,22)/t11-,12+,14-,15-/m0/s1
InChIKeyXFMSAKNPUDSXFL-NEBZKDRISA-N
XLogP1.31
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (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) is (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is Cc1cnn([C@H]2C[C@H]3CN(C(=O)NC4CC4)C[C@H]3C[C@@H]2O)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is XFMSAKNPUDSXFL-NEBZKDRISA-N. The full InChI is InChI=1S/C16H24N4O2/c1-10-6-17-20(7-10)14-4-11-8-19(9-12(11)5-15(14)21)16(22)18-13-2-3-13/h6-7,11-15,21H,2-5,8-9H2,1H3,(H,18,22)/t11-,12+,14-,15-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-N-cyclopropyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 154812847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).