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

C24H27Cl2N3O2 — CID 10115472

IUPAC1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CC1
InChIInChI=1S/C24H27Cl2N3O2/c1-15(30)29-8-6-16(7-9-29)24(31)27-19-5-3-4-17(10-19)21-13-28(2)14-22-20(21)11-18(25)12-23(22)26/h3-5,10-12,16,21H,6-9,13-14H2,1-2H3,(H,27,31)
InChIKeyPAEROSAVFNDZFE-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.77
Rot. Bonds3

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

1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide (PubChem CID 10115472) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide
PubChem CID10115472
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CC1
InChIInChI=1S/C24H27Cl2N3O2/c1-15(30)29-8-6-16(7-9-29)24(31)27-19-5-3-4-17(10-19)21-13-28(2)14-22-20(21)11-18(25)12-23(22)26/h3-5,10-12,16,21H,6-9,13-14H2,1-2H3,(H,27,31)
InChIKeyPAEROSAVFNDZFE-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

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

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Related Compounds

N-(2-((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethyl)acetamide
CID 46229969
N-tert-butyl-1-[[3-[[2-(2,6-dichlorophenyl)acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 129626198
N-[(2,4-dichlorophenyl)methyl]-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 16287819
[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 38106183
(E)-3-(2-chlorophenyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)prop-2-enamide;hydrochloride
CID 44533437
1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-anilino)propyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 57331278
1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloro-anilino)propyl]-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 76310164
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 118726857
1-[4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridin-2-one
CID 49804889
N-tert-butyl-1-[[3-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 72704246
N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 122504786
N-tert-butyl-1-[[3-[[2-(2,4-dichlorophenyl)acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 129626197

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide (CID 10115472) is 1-acetyl-N-[3-(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-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CC1.
What is the InChIKey of 1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is PAEROSAVFNDZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-15(30)29-8-6-16(7-9-29)24(31)27-19-5-3-4-17(10-19)21-13-28(2)14-22-20(21)11-18(25)12-23(22)26/h3-5,10-12,16,21H,6-9,13-14H2,1-2H3,(H,27,31).
What are the key properties of 1-acetyl-N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide?
1-acetyl-N-[3-(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-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 10115472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).