[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C17H22N4O3 — CID 118790668

IUPAC[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cnn3cc(C)cnc13)CC2
InChIInChI=1S/C17H22N4O3/c1-11-8-18-15-13(9-19-21(15)10-11)16(23)20-6-5-17(24-2)4-3-12(22)7-14(17)20/h8-10,12,14,22H,3-7H2,1-2H3/t12-,14+,17-/m1/s1
InChIKeyGWJZVLIUVUVJGJ-HACGYAERSA-N
MW330.39 g/mol
LogP1.18
Rot. Bonds2

About [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 118790668) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID118790668
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cnn3cc(C)cnc13)CC2
InChIInChI=1S/C17H22N4O3/c1-11-8-18-15-13(9-19-21(15)10-11)16(23)20-6-5-17(24-2)4-3-12(22)7-14(17)20/h8-10,12,14,22H,3-7H2,1-2H3/t12-,14+,17-/m1/s1
InChIKeyGWJZVLIUVUVJGJ-HACGYAERSA-N
XLogP1.18
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 118790668) is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cnn3cc(C)cnc13)CC2.
What is the InChIKey of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is GWJZVLIUVUVJGJ-HACGYAERSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-8-18-15-13(9-19-21(15)10-11)16(23)20-6-5-17(24-2)4-3-12(22)7-14(17)20/h8-10,12,14,22H,3-7H2,1-2H3/t12-,14+,17-/m1/s1.
What are the key properties of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 330.39 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 118790668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).