[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H25ClN2O — CID 4692242

IUPAC[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25ClN2O/c23-21-9-3-5-17(13-21)14-24-11-4-8-20(15-24)22(26)25-12-10-18-6-1-2-7-19(18)16-25/h1-3,5-7,9,13,20H,4,8,10-12,14-16H2
InChIKeyAIDVFHXNZPTHIL-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.14
Rot. Bonds3

About [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 4692242) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID4692242
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25ClN2O/c23-21-9-3-5-17(13-21)14-24-11-4-8-20(15-24)22(26)25-12-10-18-6-1-2-7-19(18)16-25/h1-3,5-7,9,13,20H,4,8,10-12,14-16H2
InChIKeyAIDVFHXNZPTHIL-UHFFFAOYSA-N
XLogP4.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 4692242) is [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCc2ccccc2C1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is AIDVFHXNZPTHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c23-21-9-3-5-17(13-21)14-24-11-4-8-20(15-24)22(26)25-12-10-18-6-1-2-7-19(18)16-25/h1-3,5-7,9,13,20H,4,8,10-12,14-16H2.
What are the key properties of [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 368.91 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 4692242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).