2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H25ClN2O2 — CID 45146950

IUPAC2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC1CCCC1)C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C22H25ClN2O2/c23-18-9-10-21(26)17(11-18)14-25-13-16-6-2-1-5-15(16)12-20(25)22(27)24-19-7-3-4-8-19/h1-2,5-6,9-11,19-20,26H,3-4,7-8,12-14H2,(H,24,27)
InChIKeyMHRDTDUWDHBIRU-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.03
Rot. Bonds4

About 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 45146950) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID45146950
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NC1CCCC1)C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C22H25ClN2O2/c23-18-9-10-21(26)17(11-18)14-25-13-16-6-2-1-5-15(16)12-20(25)22(27)24-19-7-3-4-8-19/h1-2,5-6,9-11,19-20,26H,3-4,7-8,12-14H2,(H,24,27)
InChIKeyMHRDTDUWDHBIRU-UHFFFAOYSA-N
XLogP4.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.03
H-Bond Donors ≤ 52
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]-piperidin-1-ylmethanone
CID 4546211
[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 45146956
N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362600
(3S)-N-cyclopropyl-2-(1,2-thiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136584999
2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50973049
(3R)-N-cyclopropyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146134701
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46541475
5-[(4-chlorophenyl)methyl]-N-cyclohexyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide
CID 74507887
(3R)-2-(4-acetamidophenyl)sulfonyl-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41130690
2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381652

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 45146950) is 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NC1CCCC1)C1Cc2ccccc2CN1Cc1cc(Cl)ccc1O.
What is the InChIKey of 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MHRDTDUWDHBIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c23-18-9-10-21(26)17(11-18)14-25-13-16-6-2-1-5-15(16)12-20(25)22(27)24-19-7-3-4-8-19/h1-2,5-6,9-11,19-20,26H,3-4,7-8,12-14H2,(H,24,27).
What are the key properties of 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 384.91 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-cyclopentyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 45146950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).