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

C18H24N4O3 — CID 118793003

IUPAC[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cnn4cc(C)cnc34)[C@H]2C1
InChIInChI=1S/C18H24N4O3/c1-12-9-19-16-14(10-20-22(16)11-12)17(23)21-7-6-18(25-3)5-4-13(24-2)8-15(18)21/h9-11,13,15H,4-8H2,1-3H3/t13-,15+,18-/m1/s1
InChIKeyBYAOQNPLXOGHPW-QIIPPGSGSA-N
MW344.42 g/mol
LogP1.84
Rot. Bonds3

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

[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 118793003) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [(3aR,6R,7aS)-3a,6-dimethoxy-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)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID118793003
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cnn4cc(C)cnc34)[C@H]2C1
InChIInChI=1S/C18H24N4O3/c1-12-9-19-16-14(10-20-22(16)11-12)17(23)21-7-6-18(25-3)5-4-13(24-2)8-15(18)21/h9-11,13,15H,4-8H2,1-3H3/t13-,15+,18-/m1/s1
InChIKeyBYAOQNPLXOGHPW-QIIPPGSGSA-N
XLogP1.84
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6R,7aS)-3a,6-dimethoxy-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)-3a,6-dimethoxy-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)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 118793003) is [(3aR,6R,7aS)-3a,6-dimethoxy-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)-3a,6-dimethoxy-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)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cnn4cc(C)cnc34)[C@H]2C1.
What is the InChIKey of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is BYAOQNPLXOGHPW-QIIPPGSGSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-9-19-16-14(10-20-22(16)11-12)17(23)21-7-6-18(25-3)5-4-13(24-2)8-15(18)21/h9-11,13,15H,4-8H2,1-3H3/t13-,15+,18-/m1/s1.
What are the key properties of [(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[(3aR,6R,7aS)-3a,6-dimethoxy-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 344.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aS)-3a,6-dimethoxy-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 118793003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).