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

C16H14Br2N2O — CID 104896196

IUPAC(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1Br)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H14Br2N2O/c17-12-5-6-14(13(18)8-12)20-16(21)15-7-10-3-1-2-4-11(10)9-19-15/h1-6,8,15,19H,7,9H2,(H,20,21)/t15-/m0/s1
InChIKeyGBSHYUVPTVXNGO-HNNXBMFYSA-N
MW410.11 g/mol
LogP3.86
Rot. Bonds2

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

(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896196) has the molecular formula C16H14Br2N2O and a molecular weight of 410.11 g/mol. Its IUPAC name is (3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896196
Molecular FormulaC16H14Br2N2O
Molecular Weight410.11 g/mol
Exact Mass407.95
IUPAC Name(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1Br)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H14Br2N2O/c17-12-5-6-14(13(18)8-12)20-16(21)15-7-10-3-1-2-4-11(10)9-19-15/h1-6,8,15,19H,7,9H2,(H,20,21)/t15-/m0/s1
InChIKeyGBSHYUVPTVXNGO-HNNXBMFYSA-N
XLogP3.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896096
N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 81497243
N-(2,6-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107599706
N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103479491
N-(2-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24690302
N-(2-hydroxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 79590378
N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43124629
(3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107594914
N-(4-chloro-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 83167588
(3R)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 131948570
N-(4-acetamido-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119283809
(3R)-N-(1,3-dimethylpyrazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 102805612

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896196) is (3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1ccc(Br)cc1Br)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GBSHYUVPTVXNGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14Br2N2O/c17-12-5-6-14(13(18)8-12)20-16(21)15-7-10-3-1-2-4-11(10)9-19-15/h1-6,8,15,19H,7,9H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 410.11 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).