N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C24H28ClN3O2 — CID 50847493

IUPACN-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClN3O2/c25-20-10-8-18(9-11-20)16-26-22(29)17-28-15-12-19-6-2-3-7-21(19)23(28)24(30)27-13-4-1-5-14-27/h2-3,6-11,23H,1,4-5,12-17H2,(H,26,29)
InChIKeySIKDNANIJKNKPT-UHFFFAOYSA-N
MW425.96 g/mol
LogP3.57
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 50847493) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID50847493
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESO=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClN3O2/c25-20-10-8-18(9-11-20)16-26-22(29)17-28-15-12-19-6-2-3-7-21(19)23(28)24(30)27-13-4-1-5-14-27/h2-3,6-11,23H,1,4-5,12-17H2,(H,26,29)
InChIKeySIKDNANIJKNKPT-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 50847493) is N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is SIKDNANIJKNKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c25-20-10-8-18(9-11-20)16-26-22(29)17-28-15-12-19-6-2-3-7-21(19)23(28)24(30)27-13-4-1-5-14-27/h2-3,6-11,23H,1,4-5,12-17H2,(H,26,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 425.96 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 50847493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).