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

C16H22N2O4 — CID 118796120

IUPAC5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1c[nH]c(C)cc1=O)CC2
InChIInChI=1S/C16H22N2O4/c1-10-7-13(20)12(9-17-10)15(21)18-6-5-16(22-2)4-3-11(19)8-14(16)18/h7,9,11,14,19H,3-6,8H2,1-2H3,(H,17,20)/t11-,14-,16+/m0/s1
InChIKeyHANUGRVWJVJCDG-HZUKXOBISA-N
MW306.36 g/mol
LogP0.83
Rot. Bonds2

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

5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one (PubChem CID 118796120) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 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]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one
PubChem CID118796120
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1c[nH]c(C)cc1=O)CC2
InChIInChI=1S/C16H22N2O4/c1-10-7-13(20)12(9-17-10)15(21)18-6-5-16(22-2)4-3-11(19)8-14(16)18/h7,9,11,14,19H,3-6,8H2,1-2H3,(H,17,20)/t11-,14-,16+/m0/s1
InChIKeyHANUGRVWJVJCDG-HZUKXOBISA-N
XLogP0.83
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-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]-2-methyl-1H-pyridin-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]-2-methyl-1H-pyridin-4-one (CID 118796120) is 5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-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]-2-methyl-1H-pyridin-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]-2-methyl-1H-pyridin-4-one is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1c[nH]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]-2-methyl-1H-pyridin-4-one?
The InChIKey is HANUGRVWJVJCDG-HZUKXOBISA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-7-13(20)12(9-17-10)15(21)18-6-5-16(22-2)4-3-11(19)8-14(16)18/h7,9,11,14,19H,3-6,8H2,1-2H3,(H,17,20)/t11-,14-,16+/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]-2-methyl-1H-pyridin-4-one?
5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 306.36 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 118796120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).