5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

About 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 135280552) has the molecular formula C28H38BrN5O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name	5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
PubChem CID	135280552
Molecular Formula	C28H38BrN5O3
Molecular Weight	572.55 g/mol
Exact Mass	571.22
IUPAC Name	5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILES	CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)/C=C/CN(C)C)C1
InChI	InChI=1S/C28H38BrN5O3/c1-7-34(22-10-12-33(17-22)26(35)9-8-11-32(5)6)25-15-21(29)14-23(20(25)4)27(36)30-16-24-18(2)13-19(3)31-28(24)37/h8-9,13-15,22H,7,10-12,16-17H2,1-6H3,(H,30,36)(H,31,37)/b9-8+
InChIKey	XRECSUVPKLQLMR-CMDGGOBGSA-N
XLogP	3.54
TPSA	88.75 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

The IUPAC name of 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 135280552) is 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

What is the SMILES notation for 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

The canonical SMILES for 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)/C=C/CN(C)C)C1.

What is the InChIKey of 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

The InChIKey is XRECSUVPKLQLMR-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H38BrN5O3/c1-7-34(22-10-12-33(17-22)26(35)9-8-11-32(5)6)25-15-21(29)14-23(20(25)4)27(36)30-16-24-18(2)13-19(3)31-28(24)37/h8-9,13-15,22H,7,10-12,16-17H2,1-6H3,(H,30,36)(H,31,37)/b9-8+.

What are the key properties of 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 572.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 135280552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).