[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

C20H27N5O2 — CID 172673483

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1cc2ncc(C(=O)N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)cn2n1
InChIInChI=1S/C20H27N5O2/c1-13-6-19-21-9-16(12-25(19)22-13)20(27)24-10-14-7-17(23-4-2-3-5-23)18(26)8-15(14)11-24/h6,9,12,14-15,17-18,26H,2-5,7-8,10-11H2,1H3/t14-,15+,17-,18-/m1/s1
InChIKeySZIVYUIRQQSKQE-CYGHRXIMSA-N
MW369.47 g/mol
LogP1.35
Rot. Bonds2

About [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 172673483) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
PubChem CID172673483
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1cc2ncc(C(=O)N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)cn2n1
InChIInChI=1S/C20H27N5O2/c1-13-6-19-21-9-16(12-25(19)22-13)20(27)24-10-14-7-17(23-4-2-3-5-23)18(26)8-15(14)11-24/h6,9,12,14-15,17-18,26H,2-5,7-8,10-11H2,1H3/t14-,15+,17-,18-/m1/s1
InChIKeySZIVYUIRQQSKQE-CYGHRXIMSA-N
XLogP1.35
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 172673483) is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is Cc1cc2ncc(C(=O)N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)cn2n1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The InChIKey is SZIVYUIRQQSKQE-CYGHRXIMSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-13-6-19-21-9-16(12-25(19)22-13)20(27)24-10-14-7-17(23-4-2-3-5-23)18(26)8-15(14)11-24/h6,9,12,14-15,17-18,26H,2-5,7-8,10-11H2,1H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 172673483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).