N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide

C22H23Cl2N3O — CID 52822247

IUPACN-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide
SMILESCN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nccc2ccccc12
InChIInChI=1S/C22H23Cl2N3O/c1-26(2)12-5-13-27(15-16-8-9-19(23)20(24)14-16)22(28)21-18-7-4-3-6-17(18)10-11-25-21/h3-4,6-11,14H,5,12-13,15H2,1-2H3
InChIKeyFSRXIHUKORDYDE-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.14
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide

N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide (PubChem CID 52822247) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide
PubChem CID52822247
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide
SMILESCN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nccc2ccccc12
InChIInChI=1S/C22H23Cl2N3O/c1-26(2)12-5-13-27(15-16-8-9-19(23)20(24)14-16)22(28)21-18-7-4-3-6-17(18)10-11-25-21/h3-4,6-11,14H,5,12-13,15H2,1-2H3
InChIKeyFSRXIHUKORDYDE-UHFFFAOYSA-N
XLogP5.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide (CID 52822247) is N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide is CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nccc2ccccc12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide?
The InChIKey is FSRXIHUKORDYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-26(2)12-5-13-27(15-16-8-9-19(23)20(24)14-16)22(28)21-18-7-4-3-6-17(18)10-11-25-21/h3-4,6-11,14H,5,12-13,15H2,1-2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide has a molecular weight of 416.35 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 52822247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).