N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C16H14ClIN2O — CID 107625573

IUPACN-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1I)C1CNCc2ccccc21
InChIInChI=1S/C16H14ClIN2O/c17-11-5-6-15(14(18)7-11)20-16(21)13-9-19-8-10-3-1-2-4-12(10)13/h1-7,13,19H,8-9H2,(H,20,21)
InChIKeyOCTXNYKTYOWUMD-UHFFFAOYSA-N
MW412.66 g/mol
LogP3.77
Rot. Bonds2

About N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (PubChem CID 107625573) has the molecular formula C16H14ClIN2O and a molecular weight of 412.66 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
PubChem CID107625573
Molecular FormulaC16H14ClIN2O
Molecular Weight412.66 g/mol
Exact Mass411.98
IUPAC NameN-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1I)C1CNCc2ccccc21
InChIInChI=1S/C16H14ClIN2O/c17-11-5-6-15(14(18)7-11)20-16(21)13-9-19-8-10-3-1-2-4-12(10)13/h1-7,13,19H,8-9H2,(H,20,21)
InChIKeyOCTXNYKTYOWUMD-UHFFFAOYSA-N
XLogP3.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (CID 107625573) is N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is O=C(Nc1ccc(Cl)cc1I)C1CNCc2ccccc21.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is OCTXNYKTYOWUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2O/c17-11-5-6-15(14(18)7-11)20-16(21)13-9-19-8-10-3-1-2-4-12(10)13/h1-7,13,19H,8-9H2,(H,20,21).
What are the key properties of N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 412.66 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 107625573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).