N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide

C15H14BrN3O2 — CID 154765863

IUPACN-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide
SMILESO=CN1CCCC1C(=O)Nc1cnc(Br)c2ccccc12
InChIInChI=1S/C15H14BrN3O2/c16-14-11-5-2-1-4-10(11)12(8-17-14)18-15(21)13-6-3-7-19(13)9-20/h1-2,4-5,8-9,13H,3,6-7H2,(H,18,21)
InChIKeyHLPJPJAMWBTMAD-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.56
Rot. Bonds3

About N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide

N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide (PubChem CID 154765863) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide
PubChem CID154765863
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC NameN-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide
SMILESO=CN1CCCC1C(=O)Nc1cnc(Br)c2ccccc12
InChIInChI=1S/C15H14BrN3O2/c16-14-11-5-2-1-4-10(11)12(8-17-14)18-15(21)13-6-3-7-19(13)9-20/h1-2,4-5,8-9,13H,3,6-7H2,(H,18,21)
InChIKeyHLPJPJAMWBTMAD-UHFFFAOYSA-N
XLogP2.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide?
The IUPAC name of N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide (CID 154765863) is N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide is O=CN1CCCC1C(=O)Nc1cnc(Br)c2ccccc12.
What is the InChIKey of N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide?
The InChIKey is HLPJPJAMWBTMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-14-11-5-2-1-4-10(11)12(8-17-14)18-15(21)13-6-3-7-19(13)9-20/h1-2,4-5,8-9,13H,3,6-7H2,(H,18,21).
What are the key properties of N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide?
N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide has a molecular weight of 348.20 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromoisoquinolin-4-yl)-1-formylpyrrolidine-2-carboxamide is sourced from PubChem (CID 154765863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).