6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C17H20N4O2 — CID 56918032

IUPAC6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=CC[C@@H]2CN(C(=O)c3cnc4cc(C)[nH]n4c3=O)C[C@@H]2C1
InChIInChI=1S/C17H20N4O2/c1-10-3-4-12-8-20(9-13(12)5-10)16(22)14-7-18-15-6-11(2)19-21(15)17(14)23/h3,6-7,12-13,19H,4-5,8-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyGVUYUFWLWGYMRT-OLZOCXBDSA-N
MW312.37 g/mol
LogP1.76
Rot. Bonds1

About 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 56918032) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID56918032
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=CC[C@@H]2CN(C(=O)c3cnc4cc(C)[nH]n4c3=O)C[C@@H]2C1
InChIInChI=1S/C17H20N4O2/c1-10-3-4-12-8-20(9-13(12)5-10)16(22)14-7-18-15-6-11(2)19-21(15)17(14)23/h3,6-7,12-13,19H,4-5,8-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyGVUYUFWLWGYMRT-OLZOCXBDSA-N
XLogP1.76
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 56918032) is 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=CC[C@@H]2CN(C(=O)c3cnc4cc(C)[nH]n4c3=O)C[C@@H]2C1.
What is the InChIKey of 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GVUYUFWLWGYMRT-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-3-4-12-8-20(9-13(12)5-10)16(22)14-7-18-15-6-11(2)19-21(15)17(14)23/h3,6-7,12-13,19H,4-5,8-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 312.37 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 56918032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).