(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

C16H26N4O2 — CID 154812845

IUPAC(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
SMILESCc1cnn([C@H]2C[C@H]3CN(C(=O)NC(C)C)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C16H26N4O2/c1-10(2)18-16(22)19-8-12-4-14(15(21)5-13(12)9-19)20-7-11(3)6-17-20/h6-7,10,12-15,21H,4-5,8-9H2,1-3H3,(H,18,22)/t12-,13+,14-,15-/m0/s1
InChIKeyRILXEUPOOKKPQY-XGUBFFRZSA-N
MW306.41 g/mol
LogP1.55
Rot. Bonds2

About (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

(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 (PubChem CID 154812845) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154812845
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(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
SMILESCc1cnn([C@H]2C[C@H]3CN(C(=O)NC(C)C)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C16H26N4O2/c1-10(2)18-16(22)19-8-12-4-14(15(21)5-13(12)9-19)20-7-11(3)6-17-20/h6-7,10,12-15,21H,4-5,8-9H2,1-3H3,(H,18,22)/t12-,13+,14-,15-/m0/s1
InChIKeyRILXEUPOOKKPQY-XGUBFFRZSA-N
XLogP1.55
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnn([C@H]2C[C@H]3CN(C(=O)NC(C)C)C[C@H]3C[C@@H]2O)c1.
What is the InChIKey of (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?
The InChIKey is RILXEUPOOKKPQY-XGUBFFRZSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-10(2)18-16(22)19-8-12-4-14(15(21)5-13(12)9-19)20-7-11(3)6-17-20/h6-7,10,12-15,21H,4-5,8-9H2,1-3H3,(H,18,22)/t12-,13+,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 306.41 g/mol, XLogP of 1.55, 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)-5-hydroxy-6-(4-methylpyrazol-1-yl)-N-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 154812845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).