5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one

C17H24N2O4 — CID 118765640

IUPAC5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cn(C)c(C)cc1=O)CC2
InChIInChI=1S/C17H24N2O4/c1-11-8-14(21)13(10-18(11)2)16(22)19-7-6-17(23-3)5-4-12(20)9-15(17)19/h8,10,12,15,20H,4-7,9H2,1-3H3/t12-,15-,17+/m0/s1
InChIKeyDJEPOTHBBWBREN-YLQAJVPDSA-N
MW320.39 g/mol
LogP0.84
Rot. Bonds2

About 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one

5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one (PubChem CID 118765640) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one.

Molecular Properties

Compound Name5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one
PubChem CID118765640
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cn(C)c(C)cc1=O)CC2
InChIInChI=1S/C17H24N2O4/c1-11-8-14(21)13(10-18(11)2)16(22)19-7-6-17(23-3)5-4-12(20)9-15(17)19/h8,10,12,15,20H,4-7,9H2,1-3H3/t12-,15-,17+/m0/s1
InChIKeyDJEPOTHBBWBREN-YLQAJVPDSA-N
XLogP0.84
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one?
The IUPAC name of 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one (CID 118765640) is 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one.
What is the SMILES notation for 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one?
The canonical SMILES for 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cn(C)c(C)cc1=O)CC2.
What is the InChIKey of 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one?
The InChIKey is DJEPOTHBBWBREN-YLQAJVPDSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11-8-14(21)13(10-18(11)2)16(22)19-7-6-17(23-3)5-4-12(20)9-15(17)19/h8,10,12,15,20H,4-7,9H2,1-3H3/t12-,15-,17+/m0/s1.
What are the key properties of 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one?
5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one has a molecular weight of 320.39 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,2-dimethylpyridin-4-one is sourced from PubChem (CID 118765640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).