1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide

C24H27Cl2N3O2 — CID 10139445

IUPAC1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2ccccc2C2CN(C)Cc3c(Cl)cc(Cl)cc32)CC1
InChIInChI=1S/C24H27Cl2N3O2/c1-15(30)29-9-7-16(8-10-29)24(31)27-23-6-4-3-5-18(23)20-13-28(2)14-21-19(20)11-17(25)12-22(21)26/h3-6,11-12,16,20H,7-10,13-14H2,1-2H3,(H,27,31)
InChIKeyBQKRJALYXOHITF-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.77
Rot. Bonds3

About 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide

1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide (PubChem CID 10139445) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide
PubChem CID10139445
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2ccccc2C2CN(C)Cc3c(Cl)cc(Cl)cc32)CC1
InChIInChI=1S/C24H27Cl2N3O2/c1-15(30)29-9-7-16(8-10-29)24(31)27-23-6-4-3-5-18(23)20-13-28(2)14-21-19(20)11-17(25)12-22(21)26/h3-6,11-12,16,20H,7-10,13-14H2,1-2H3,(H,27,31)
InChIKeyBQKRJALYXOHITF-UHFFFAOYSA-N
XLogP4.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide (CID 10139445) is 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2ccccc2C2CN(C)Cc3c(Cl)cc(Cl)cc32)CC1.
What is the InChIKey of 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is BQKRJALYXOHITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-15(30)29-9-7-16(8-10-29)24(31)27-23-6-4-3-5-18(23)20-13-28(2)14-21-19(20)11-17(25)12-22(21)26/h3-6,11-12,16,20H,7-10,13-14H2,1-2H3,(H,27,31).
What are the key properties of 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide?
1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 10139445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).