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

C23H27Cl2N3O — CID 20806505

IUPACN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(N(C)C(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C23H27Cl2N3O/c1-26-14-20(19-12-17(24)13-22(25)21(19)15-26)16-7-6-8-18(11-16)27(2)23(29)28-9-4-3-5-10-28/h6-8,11-13,20H,3-5,9-10,14-15H2,1-2H3
InChIKeyVXEDKOPLGFLOJC-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.61
Rot. Bonds2

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

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide (PubChem CID 20806505) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide
PubChem CID20806505
Molecular FormulaC23H27Cl2N3O
Molecular Weight432.40 g/mol
Exact Mass431.15
IUPAC NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(N(C)C(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C23H27Cl2N3O/c1-26-14-20(19-12-17(24)13-22(25)21(19)15-26)16-7-6-8-18(11-16)27(2)23(29)28-9-4-3-5-10-28/h6-8,11-13,20H,3-5,9-10,14-15H2,1-2H3
InChIKeyVXEDKOPLGFLOJC-UHFFFAOYSA-N
XLogP5.61
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide (CID 20806505) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(N(C)C(=O)N3CCCCC3)c2)C1.
What is the InChIKey of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide?
The InChIKey is VXEDKOPLGFLOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O/c1-26-14-20(19-12-17(24)13-22(25)21(19)15-26)16-7-6-8-18(11-16)27(2)23(29)28-9-4-3-5-10-28/h6-8,11-13,20H,3-5,9-10,14-15H2,1-2H3.
What are the key properties of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide?
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 432.40 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 20806505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).