7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide

C23H28BrN3O4 — CID 126481715

IUPAC7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCN(C)C2)O3)c(=O)[nH]1
InChIInChI=1S/C23H28BrN3O4/c1-12-8-13(2)26-22(29)17(12)10-25-21(28)16-9-18(24)20-19(14(16)3)30-23(4,31-20)15-6-7-27(5)11-15/h8-9,15H,6-7,10-11H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyKWENDSOJGVXDQY-UHFFFAOYSA-N
MW490.40 g/mol
LogP3.43
Rot. Bonds4

About 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide

7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 126481715) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID126481715
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Name7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCN(C)C2)O3)c(=O)[nH]1
InChIInChI=1S/C23H28BrN3O4/c1-12-8-13(2)26-22(29)17(12)10-25-21(28)16-9-18(24)20-19(14(16)3)30-23(4,31-20)15-6-7-27(5)11-15/h8-9,15H,6-7,10-11H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyKWENDSOJGVXDQY-UHFFFAOYSA-N
XLogP3.43
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide (CID 126481715) is 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCN(C)C2)O3)c(=O)[nH]1.
What is the InChIKey of 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is KWENDSOJGVXDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-12-8-13(2)26-22(29)17(12)10-25-21(28)16-9-18(24)20-19(14(16)3)30-23(4,31-20)15-6-7-27(5)11-15/h8-9,15H,6-7,10-11H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide?
7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 490.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126481715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).