N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline

C23H26ClN3O — CID 143705584

IUPACN-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline
SMILESCC1CNC(C(=O)NCc2ccccc2Cl)C1.Cc1ccc2cnccc2c1
InChIInChI=1S/C13H17ClN2O.C10H9N/c1-9-6-12(15-7-9)13(17)16-8-10-4-2-3-5-11(10)14;1-8-2-3-10-7-11-5-4-9(10)6-8/h2-5,9,12,15H,6-8H2,1H3,(H,16,17);2-7H,1H3
InChIKeyINEZXZNCAFIKHU-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.50
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline

N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline (PubChem CID 143705584) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline
PubChem CID143705584
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC NameN-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline
SMILESCC1CNC(C(=O)NCc2ccccc2Cl)C1.Cc1ccc2cnccc2c1
InChIInChI=1S/C13H17ClN2O.C10H9N/c1-9-6-12(15-7-9)13(17)16-8-10-4-2-3-5-11(10)14;1-8-2-3-10-7-11-5-4-9(10)6-8/h2-5,9,12,15H,6-8H2,1H3,(H,16,17);2-7H,1H3
InChIKeyINEZXZNCAFIKHU-UHFFFAOYSA-N
XLogP4.50
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline (CID 143705584) is N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline is CC1CNC(C(=O)NCc2ccccc2Cl)C1.Cc1ccc2cnccc2c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline?
The InChIKey is INEZXZNCAFIKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O.C10H9N/c1-9-6-12(15-7-9)13(17)16-8-10-4-2-3-5-11(10)14;1-8-2-3-10-7-11-5-4-9(10)6-8/h2-5,9,12,15H,6-8H2,1H3,(H,16,17);2-7H,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline?
N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline has a molecular weight of 395.93 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline is sourced from PubChem (CID 143705584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).