[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone

C24H27Br2N5O5 — CID 175632521

IUPAC[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2NC2CN(C(=O)c3cncc(Br)c3)CC2(C)C)CCO1
InChIInChI=1S/C24H27Br2N5O5/c1-14-11-29(4-5-36-14)23(33)18-7-16(25)8-19(31(34)35)21(18)28-20-12-30(13-24(20,2)3)22(32)15-6-17(26)10-27-9-15/h6-10,14,20,28H,4-5,11-13H2,1-3H3
InChIKeyYYEJMGZLJUCJHI-UHFFFAOYSA-N
MW625.32 g/mol
LogP4.34
Rot. Bonds5

About [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone

[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone (PubChem CID 175632521) has the molecular formula C24H27Br2N5O5 and a molecular weight of 625.32 g/mol. Its IUPAC name is [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
PubChem CID175632521
Molecular FormulaC24H27Br2N5O5
Molecular Weight625.32 g/mol
Exact Mass623.04
IUPAC Name[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
SMILESCC1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2NC2CN(C(=O)c3cncc(Br)c3)CC2(C)C)CCO1
InChIInChI=1S/C24H27Br2N5O5/c1-14-11-29(4-5-36-14)23(33)18-7-16(25)8-19(31(34)35)21(18)28-20-12-30(13-24(20,2)3)22(32)15-6-17(26)10-27-9-15/h6-10,14,20,28H,4-5,11-13H2,1-3H3
InChIKeyYYEJMGZLJUCJHI-UHFFFAOYSA-N
XLogP4.34
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
The IUPAC name of [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone (CID 175632521) is [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone.
What is the SMILES notation for [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
The canonical SMILES for [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone is CC1CN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2NC2CN(C(=O)c3cncc(Br)c3)CC2(C)C)CCO1.
What is the InChIKey of [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
The InChIKey is YYEJMGZLJUCJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Br2N5O5/c1-14-11-29(4-5-36-14)23(33)18-7-16(25)8-19(31(34)35)21(18)28-20-12-30(13-24(20,2)3)22(32)15-6-17(26)10-27-9-15/h6-10,14,20,28H,4-5,11-13H2,1-3H3.
What are the key properties of [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone?
[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone has a molecular weight of 625.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone is sourced from PubChem (CID 175632521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).