tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate

C19H23BrClN3O4S — CID 87322379

IUPACtert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cccc3c(Cl)ncc(Br)c23)C1
InChIInChI=1S/C19H23BrClN3O4S/c1-19(2,3)28-18(25)23(4)12-8-9-24(11-12)29(26,27)15-7-5-6-13-16(15)14(20)10-22-17(13)21/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeySNMQLULXFDBYJD-UHFFFAOYSA-N
MW504.83 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 87322379) has the molecular formula C19H23BrClN3O4S and a molecular weight of 504.83 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
PubChem CID87322379
Molecular FormulaC19H23BrClN3O4S
Molecular Weight504.83 g/mol
Exact Mass503.03
IUPAC Nametert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cccc3c(Cl)ncc(Br)c23)C1
InChIInChI=1S/C19H23BrClN3O4S/c1-19(2,3)28-18(25)23(4)12-8-9-24(11-12)29(26,27)15-7-5-6-13-16(15)14(20)10-22-17(13)21/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeySNMQLULXFDBYJD-UHFFFAOYSA-N
XLogP4.28
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.83
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
CID 67245481
tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 86627809
1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67243171
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
tert-butyl N-methyl-N-(1-thiophen-2-ylsulfonylpiperidin-3-yl)carbamate
CID 71647043
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 97166802
tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate
CID 75419194
tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate
CID 71647287
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655
tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 59704510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate (CID 87322379) is tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cccc3c(Cl)ncc(Br)c23)C1.
What is the InChIKey of tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is SNMQLULXFDBYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClN3O4S/c1-19(2,3)28-18(25)23(4)12-8-9-24(11-12)29(26,27)15-7-5-6-13-16(15)14(20)10-22-17(13)21/h5-7,10,12H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 504.83 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromo-1-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 87322379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).