[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone

C21H21ClN2O4 — CID 134143766

IUPAC[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O)N1CCCC1
InChIInChI=1S/C21H21ClN2O4/c22-16-10-15(18(25)11-19(16)26)20(27)24-12-14-6-2-1-5-13(14)9-17(24)21(28)23-7-3-4-8-23/h1-2,5-6,10-11,17,25-26H,3-4,7-9,12H2/t17-/m1/s1
InChIKeyHYSRWDRIBBZIQR-QGZVFWFLSA-N
MW400.86 g/mol
LogP2.94
Rot. Bonds2

About [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone

[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 134143766) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID134143766
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O)N1CCCC1
InChIInChI=1S/C21H21ClN2O4/c22-16-10-15(18(25)11-19(16)26)20(27)24-12-14-6-2-1-5-13(14)9-17(24)21(28)23-7-3-4-8-23/h1-2,5-6,10-11,17,25-26H,3-4,7-9,12H2/t17-/m1/s1
InChIKeyHYSRWDRIBBZIQR-QGZVFWFLSA-N
XLogP2.94
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-1-yl]-pyrrolidin-1-ylmethanone
CID 44627148
[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 78776864
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187
(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2393598
(5-chloro-2,4-dihydroxyphenyl)-piperidin-1-ylmethanone
CID 151443573
[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 51930104
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
CID 4546211
N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146447

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 134143766) is [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O)N1CCCC1.
What is the InChIKey of [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HYSRWDRIBBZIQR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-16-10-15(18(25)11-19(16)26)20(27)24-12-14-6-2-1-5-13(14)9-17(24)21(28)23-7-3-4-8-23/h1-2,5-6,10-11,17,25-26H,3-4,7-9,12H2/t17-/m1/s1.
What are the key properties of [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 400.86 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134143766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).