(3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide

C22H25BrN2O3 — CID 139269138

IUPAC(3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(Br)c1C)O[C@@]1(C)CCC[C@@H]21
InChIInChI=1S/C22H25BrN2O3/c1-11-8-12(2)25-21(27)16(11)10-24-20(26)14-9-15-17-6-5-7-22(17,4)28-19(15)18(23)13(14)3/h8-9,16-17H,5-7,10H2,1-4H3,(H,24,26)/t16?,17-,22-/m0/s1
InChIKeyIKBMAQUEUYLXPJ-JIQQVWFUSA-N
MW445.36 g/mol
LogP4.47
Rot. Bonds3

About (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide

(3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide (PubChem CID 139269138) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide.

Molecular Properties

Compound Name(3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide
PubChem CID139269138
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name(3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(Br)c1C)O[C@@]1(C)CCC[C@@H]21
InChIInChI=1S/C22H25BrN2O3/c1-11-8-12(2)25-21(27)16(11)10-24-20(26)14-9-15-17-6-5-7-22(17,4)28-19(15)18(23)13(14)3/h8-9,16-17H,5-7,10H2,1-4H3,(H,24,26)/t16?,17-,22-/m0/s1
InChIKeyIKBMAQUEUYLXPJ-JIQQVWFUSA-N
XLogP4.47
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide?
The IUPAC name of (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide (CID 139269138) is (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide.
What is the SMILES notation for (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide?
The canonical SMILES for (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(c(Br)c1C)O[C@@]1(C)CCC[C@@H]21.
What is the InChIKey of (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide?
The InChIKey is IKBMAQUEUYLXPJ-JIQQVWFUSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-11-8-12(2)25-21(27)16(11)10-24-20(26)14-9-15-17-6-5-7-22(17,4)28-19(15)18(23)13(14)3/h8-9,16-17H,5-7,10H2,1-4H3,(H,24,26)/t16?,17-,22-/m0/s1.
What are the key properties of (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide?
(3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-5-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide is sourced from PubChem (CID 139269138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).