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

C17H24N2O4 — CID 118766129

IUPAC3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc(C)c(C)[nH]c1=O)CC2
InChIInChI=1S/C17H24N2O4/c1-10-8-13(15(21)18-11(10)2)16(22)19-7-6-17(23-3)5-4-12(20)9-14(17)19/h8,12,14,20H,4-7,9H2,1-3H3,(H,18,21)/t12-,14+,17-/m1/s1
InChIKeyLJTQQPRGTMVHQU-HACGYAERSA-N
MW320.39 g/mol
LogP1.14
Rot. Bonds2

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

3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (PubChem CID 118766129) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
PubChem CID118766129
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc(C)c(C)[nH]c1=O)CC2
InChIInChI=1S/C17H24N2O4/c1-10-8-13(15(21)18-11(10)2)16(22)19-7-6-17(23-3)5-4-12(20)9-14(17)19/h8,12,14,20H,4-7,9H2,1-3H3,(H,18,21)/t12-,14+,17-/m1/s1
InChIKeyLJTQQPRGTMVHQU-HACGYAERSA-N
XLogP1.14
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (CID 118766129) is 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)c1cc(C)c(C)[nH]c1=O)CC2.
What is the InChIKey of 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The InChIKey is LJTQQPRGTMVHQU-HACGYAERSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-10-8-13(15(21)18-11(10)2)16(22)19-7-6-17(23-3)5-4-12(20)9-14(17)19/h8,12,14,20H,4-7,9H2,1-3H3,(H,18,21)/t12-,14+,17-/m1/s1.
What are the key properties of 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one has a molecular weight of 320.39 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 118766129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).