(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C17H17IN2O — CID 104896209

IUPAC(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2)cc1I
InChIInChI=1S/C17H17IN2O/c1-11-6-7-14(9-15(11)18)20-17(21)16-8-12-4-2-3-5-13(12)10-19-16/h2-7,9,16,19H,8,10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyQRYTZVALYIUMBH-INIZCTEOSA-N
MW392.24 g/mol
LogP3.25
Rot. Bonds2

About (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896209) has the molecular formula C17H17IN2O and a molecular weight of 392.24 g/mol. Its IUPAC name is (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896209
Molecular FormulaC17H17IN2O
Molecular Weight392.24 g/mol
Exact Mass392.04
IUPAC Name(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2)cc1I
InChIInChI=1S/C17H17IN2O/c1-11-6-7-14(9-15(11)18)20-17(21)16-8-12-4-2-3-5-13(12)10-19-16/h2-7,9,16,19H,8,10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyQRYTZVALYIUMBH-INIZCTEOSA-N
XLogP3.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896468
N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43124629
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24692281
N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119282551
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
N-[4-(propanoylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119296176
N-(3-iodo-4-methylphenyl)pyrrolidine-2-carboxamide
CID 43233890
N-(4-acetamido-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119283809
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 164829714
N-(3-ethoxy-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119286177
N-(2-hydroxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 79590378
N-(3-chloro-4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285022

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896209) is (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2)cc1I.
What is the InChIKey of (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is QRYTZVALYIUMBH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17IN2O/c1-11-6-7-14(9-15(11)18)20-17(21)16-8-12-4-2-3-5-13(12)10-19-16/h2-7,9,16,19H,8,10H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 392.24 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).