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

C18H28N4O2 — CID 154812842

IUPAC(3aS,5S,6S,7aR)-N-cyclopentyl-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)NC4CCCC4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C18H28N4O2/c1-12-8-19-22(9-12)16-6-13-10-21(11-14(13)7-17(16)23)18(24)20-15-4-2-3-5-15/h8-9,13-17,23H,2-7,10-11H2,1H3,(H,20,24)/t13-,14+,16-,17-/m0/s1
InChIKeyRHVKMYQWGWWEFI-FSDCSDTHSA-N
MW332.45 g/mol
LogP2.09
Rot. Bonds2

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

(3aS,5S,6S,7aR)-N-cyclopentyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 154812842) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-N-cyclopentyl-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-cyclopentyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID154812842
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(3aS,5S,6S,7aR)-N-cyclopentyl-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)NC4CCCC4)C[C@H]3C[C@@H]2O)c1
InChIInChI=1S/C18H28N4O2/c1-12-8-19-22(9-12)16-6-13-10-21(11-14(13)7-17(16)23)18(24)20-15-4-2-3-5-15/h8-9,13-17,23H,2-7,10-11H2,1H3,(H,20,24)/t13-,14+,16-,17-/m0/s1
InChIKeyRHVKMYQWGWWEFI-FSDCSDTHSA-N
XLogP2.09
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-N-cyclopentyl-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-cyclopentyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 154812842) is (3aS,5S,6S,7aR)-N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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)NC4CCCC4)C[C@H]3C[C@@H]2O)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-N-cyclopentyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is RHVKMYQWGWWEFI-FSDCSDTHSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12-8-19-22(9-12)16-6-13-10-21(11-14(13)7-17(16)23)18(24)20-15-4-2-3-5-15/h8-9,13-17,23H,2-7,10-11H2,1H3,(H,20,24)/t13-,14+,16-,17-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-N-cyclopentyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aS,5S,6S,7aR)-N-cyclopentyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 2.09, 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-cyclopentyl-5-hydroxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 154812842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).