(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone

C21H19BrCl2N2O2 — CID 155965108

IUPAC(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1C(=O)c1cc(Cl)ccc1Cl)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C21H19BrCl2N2O2/c22-17-4-1-3-13-12-25(10-8-15(13)17)21(28)19-5-2-9-26(19)20(27)16-11-14(23)6-7-18(16)24/h1,3-4,6-7,11,19H,2,5,8-10,12H2
InChIKeyVBJUZVJNWWIRJQ-UHFFFAOYSA-N
MW482.21 g/mol
LogP4.95
Rot. Bonds2

About (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone

(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone (PubChem CID 155965108) has the molecular formula C21H19BrCl2N2O2 and a molecular weight of 482.21 g/mol. Its IUPAC name is (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
PubChem CID155965108
Molecular FormulaC21H19BrCl2N2O2
Molecular Weight482.21 g/mol
Exact Mass480.00
IUPAC Name(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1C(=O)c1cc(Cl)ccc1Cl)N1CCc2c(Br)cccc2C1
InChIInChI=1S/C21H19BrCl2N2O2/c22-17-4-1-3-13-12-25(10-8-15(13)17)21(28)19-5-2-9-26(19)20(27)16-11-14(23)6-7-18(16)24/h1,3-4,6-7,11,19H,2,5,8-10,12H2
InChIKeyVBJUZVJNWWIRJQ-UHFFFAOYSA-N
XLogP4.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.21
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 51937265
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55615872
[(2R)-1-benzoylpiperidin-2-yl]-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 124758497
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859316
[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 95282111
[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 95270564
(2S)-2-(5-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidine-1-carboxylic acid
CID 135205275
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538641
(2R)-1-(5-bromo-2-chlorobenzoyl)pyrrolidine-2-carboxamide
CID 93418929
(1-benzoylpyrrolidin-2-yl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 112821649
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 94103130

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone?
The IUPAC name of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone (CID 155965108) is (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone is O=C(C1CCCN1C(=O)c1cc(Cl)ccc1Cl)N1CCc2c(Br)cccc2C1.
What is the InChIKey of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone?
The InChIKey is VBJUZVJNWWIRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O2/c22-17-4-1-3-13-12-25(10-8-15(13)17)21(28)19-5-2-9-26(19)20(27)16-11-14(23)6-7-18(16)24/h1,3-4,6-7,11,19H,2,5,8-10,12H2.
What are the key properties of (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone?
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone has a molecular weight of 482.21 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 155965108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).