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

C18H26N2O5 — CID 118769070

IUPAC5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(C(=O)c1c[nH]c(C)cc1=O)CC2
InChIInChI=1S/C18H26N2O5/c1-12-9-15(22)14(11-19-12)17(23)20-6-5-18(24-2)4-3-13(10-16(18)20)25-8-7-21/h9,11,13,16,21H,3-8,10H2,1-2H3,(H,19,22)/t13-,16-,18+/m0/s1
InChIKeyQSDNTXYRUPOZQC-QANKJYHBSA-N
MW350.42 g/mol
LogP0.84
Rot. Bonds5

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

5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one (PubChem CID 118769070) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one
PubChem CID118769070
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(C(=O)c1c[nH]c(C)cc1=O)CC2
InChIInChI=1S/C18H26N2O5/c1-12-9-15(22)14(11-19-12)17(23)20-6-5-18(24-2)4-3-13(10-16(18)20)25-8-7-21/h9,11,13,16,21H,3-8,10H2,1-2H3,(H,19,22)/t13-,16-,18+/m0/s1
InChIKeyQSDNTXYRUPOZQC-QANKJYHBSA-N
XLogP0.84
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one (CID 118769070) is 5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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](OCCO)C[C@@H]1N(C(=O)c1c[nH]c(C)cc1=O)CC2.
What is the InChIKey of 5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one?
The InChIKey is QSDNTXYRUPOZQC-QANKJYHBSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-12-9-15(22)14(11-19-12)17(23)20-6-5-18(24-2)4-3-13(10-16(18)20)25-8-7-21/h9,11,13,16,21H,3-8,10H2,1-2H3,(H,19,22)/t13-,16-,18+/m0/s1.
What are the key properties of 5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one?
5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 350.42 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 118769070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).