N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide

C28H24BrN5O — CID 167923390

IUPACN-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
SMILESCC(C)(NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cccc(Br)c1
InChIInChI=1S/C28H24BrN5O/c1-28(2,23-7-5-8-24(29)15-23)31-27(35)25-9-4-3-6-22(25)17-34-18-26(32-33-34)20-10-11-21-16-30-13-12-19(21)14-20/h3-16,18H,17H2,1-2H3,(H,31,35)
InChIKeySPIVGLZQZQJTQE-UHFFFAOYSA-N
MW526.44 g/mol
LogP5.97
Rot. Bonds6

About N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide

N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide (PubChem CID 167923390) has the molecular formula C28H24BrN5O and a molecular weight of 526.44 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
PubChem CID167923390
Molecular FormulaC28H24BrN5O
Molecular Weight526.44 g/mol
Exact Mass525.12
IUPAC NameN-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
SMILESCC(C)(NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cccc(Br)c1
InChIInChI=1S/C28H24BrN5O/c1-28(2,23-7-5-8-24(29)15-23)31-27(35)25-9-4-3-6-22(25)17-34-18-26(32-33-34)20-10-11-21-16-30-13-12-19(21)14-20/h3-16,18H,17H2,1-2H3,(H,31,35)
InChIKeySPIVGLZQZQJTQE-UHFFFAOYSA-N
XLogP5.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide (CID 167923390) is N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide is CC(C)(NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
The InChIKey is SPIVGLZQZQJTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5O/c1-28(2,23-7-5-8-24(29)15-23)31-27(35)25-9-4-3-6-22(25)17-34-18-26(32-33-34)20-10-11-21-16-30-13-12-19(21)14-20/h3-16,18H,17H2,1-2H3,(H,31,35).
What are the key properties of N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide has a molecular weight of 526.44 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)propan-2-yl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide is sourced from PubChem (CID 167923390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).