[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone

C22H25ClN2O2 — CID 4546211

IUPAC[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O)N1CCCCC1
InChIInChI=1S/C22H25ClN2O2/c23-19-8-9-21(26)18(12-19)15-25-14-17-7-3-2-6-16(17)13-20(25)22(27)24-10-4-1-5-11-24/h2-3,6-9,12,20,26H,1,4-5,10-11,13-15H2
InChIKeyRNBGZMLAMXPFRT-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.98
Rot. Bonds3

About [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone

[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone (PubChem CID 4546211) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
PubChem CID4546211
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O)N1CCCCC1
InChIInChI=1S/C22H25ClN2O2/c23-19-8-9-21(26)18(12-19)15-25-14-17-7-3-2-6-16(17)13-20(25)22(27)24-10-4-1-5-11-24/h2-3,6-9,12,20,26H,1,4-5,10-11,13-15H2
InChIKeyRNBGZMLAMXPFRT-UHFFFAOYSA-N
XLogP3.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 45146956
2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 45146950
[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 4264806
N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362600
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 4593673
[(3S)-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 52950458
N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 30282878
N-ethyl-N-phenyl-2-[(3S)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 51952777
[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 134143766
[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 119929953
[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 120750800
[2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 51362810

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone (CID 4546211) is [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone is O=C(C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O)N1CCCCC1.
What is the InChIKey of [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is RNBGZMLAMXPFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c23-19-8-9-21(26)18(12-19)15-25-14-17-7-3-2-6-16(17)13-20(25)22(27)24-10-4-1-5-11-24/h2-3,6-9,12,20,26H,1,4-5,10-11,13-15H2.
What are the key properties of [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone?
[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 384.91 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 4546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).