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

C18H26N2O4 — CID 118772695

IUPAC3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cc(C)c(C)[nH]c3=O)[C@H]2C1
InChIInChI=1S/C18H26N2O4/c1-11-9-14(16(21)19-12(11)2)17(22)20-8-7-18(24-4)6-5-13(23-3)10-15(18)20/h9,13,15H,5-8,10H2,1-4H3,(H,19,21)/t13-,15+,18-/m1/s1
InChIKeyJUZIABKBAPYYPW-QIIPPGSGSA-N
MW334.42 g/mol
LogP1.79
Rot. Bonds3

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

3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (PubChem CID 118772695) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[(3aR,6R,7aS)-3a,6-dimethoxy-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)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
PubChem CID118772695
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cc(C)c(C)[nH]c3=O)[C@H]2C1
InChIInChI=1S/C18H26N2O4/c1-11-9-14(16(21)19-12(11)2)17(22)20-8-7-18(24-4)6-5-13(23-3)10-15(18)20/h9,13,15H,5-8,10H2,1-4H3,(H,19,21)/t13-,15+,18-/m1/s1
InChIKeyJUZIABKBAPYYPW-QIIPPGSGSA-N
XLogP1.79
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,6R,7aS)-3a,6-dimethoxy-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)-3a,6-dimethoxy-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)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one (CID 118772695) is 3-[(3aR,6R,7aS)-3a,6-dimethoxy-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)-3a,6-dimethoxy-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)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cc(C)c(C)[nH]c3=O)[C@H]2C1.
What is the InChIKey of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
The InChIKey is JUZIABKBAPYYPW-QIIPPGSGSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11-9-14(16(21)19-12(11)2)17(22)20-8-7-18(24-4)6-5-13(23-3)10-15(18)20/h9,13,15H,5-8,10H2,1-4H3,(H,19,21)/t13-,15+,18-/m1/s1.
What are the key properties of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one?
3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one has a molecular weight of 334.42 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 118772695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).