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

C19H24N4O3 — CID 118792773

IUPAC[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cnn(-c3ccccn3)c1C)CC2
InChIInChI=1S/C19H24N4O3/c1-13-15(12-21-23(13)17-5-3-4-9-20-17)18(25)22-10-8-19(26-2)7-6-14(24)11-16(19)22/h3-5,9,12,14,16,24H,6-8,10-11H2,1-2H3/t14-,16+,19-/m1/s1
InChIKeyAFEIKVYIGWTVRR-SIXWZSSISA-N
MW356.43 g/mol
LogP1.72
Rot. Bonds3

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

[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone (PubChem CID 118792773) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
PubChem CID118792773
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cnn(-c3ccccn3)c1C)CC2
InChIInChI=1S/C19H24N4O3/c1-13-15(12-21-23(13)17-5-3-4-9-20-17)18(25)22-10-8-19(26-2)7-6-14(24)11-16(19)22/h3-5,9,12,14,16,24H,6-8,10-11H2,1-2H3/t14-,16+,19-/m1/s1
InChIKeyAFEIKVYIGWTVRR-SIXWZSSISA-N
XLogP1.72
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.72
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]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone with MolForge

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Related Compounds

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 118786394
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone
CID 118762943
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 119064238
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone
CID 118786593
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1-methylquinolin-2-one
CID 118794406
[(2R)-2,4-dimethylpiperazin-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 97066486
[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-fluorophenyl)methanone
CID 119059447
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 118790408
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone
CID 118775360
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 118794359
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 118766568
1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 118772404

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]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone (CID 118792773) is [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-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]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone is CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cnn(-c3ccccn3)c1C)CC2.
What is the InChIKey of [(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The InChIKey is AFEIKVYIGWTVRR-SIXWZSSISA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-15(12-21-23(13)17-5-3-4-9-20-17)18(25)22-10-8-19(26-2)7-6-14(24)11-16(19)22/h3-5,9,12,14,16,24H,6-8,10-11H2,1-2H3/t14-,16+,19-/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]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone has a molecular weight of 356.43 g/mol, XLogP of 1.72, 3 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]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 118792773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).