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

C27H21BrN6O2 — CID 166365583

IUPACN-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
SMILESNC(=O)C(NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cccc(Br)c1
InChIInChI=1S/C27H21BrN6O2/c28-22-6-3-5-19(13-22)25(26(29)35)31-27(36)23-7-2-1-4-21(23)15-34-16-24(32-33-34)18-8-9-20-14-30-11-10-17(20)12-18/h1-14,16,25H,15H2,(H2,29,35)(H,31,36)
InChIKeyAZKBKFJPLZELAZ-UHFFFAOYSA-N
MW541.41 g/mol
LogP4.26
Rot. Bonds7

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

N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide (PubChem CID 166365583) has the molecular formula C27H21BrN6O2 and a molecular weight of 541.41 g/mol. Its IUPAC name is N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
PubChem CID166365583
Molecular FormulaC27H21BrN6O2
Molecular Weight541.41 g/mol
Exact Mass540.09
IUPAC NameN-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
SMILESNC(=O)C(NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cccc(Br)c1
InChIInChI=1S/C27H21BrN6O2/c28-22-6-3-5-19(13-22)25(26(29)35)31-27(36)23-7-2-1-4-21(23)15-34-16-24(32-33-34)18-8-9-20-14-30-11-10-17(20)12-18/h1-14,16,25H,15H2,(H2,29,35)(H,31,36)
InChIKeyAZKBKFJPLZELAZ-UHFFFAOYSA-N
XLogP4.26
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
The IUPAC name of N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide (CID 166365583) is N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide is NC(=O)C(NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cccc(Br)c1.
What is the InChIKey of N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
The InChIKey is AZKBKFJPLZELAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN6O2/c28-22-6-3-5-19(13-22)25(26(29)35)31-27(36)23-7-2-1-4-21(23)15-34-16-24(32-33-34)18-8-9-20-14-30-11-10-17(20)12-18/h1-14,16,25H,15H2,(H2,29,35)(H,31,36).
What are the key properties of N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide?
N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide has a molecular weight of 541.41 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide is sourced from PubChem (CID 166365583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).