N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

C29H23N5O2 — CID 87568381

IUPACN-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCn1nnc2ccccc21)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C29H23N5O2/c35-28(30-19-34-26-17-9-8-16-25(26)31-32-34)27-23-14-6-7-15-24(23)29(36)33(27)18-21-12-4-5-13-22(21)20-10-2-1-3-11-20/h1-17,27H,18-19H2,(H,30,35)
InChIKeyJOENVXHRFMHSPD-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.57
Rot. Bonds6

About N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 87568381) has the molecular formula C29H23N5O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
PubChem CID87568381
Molecular FormulaC29H23N5O2
Molecular Weight473.54 g/mol
Exact Mass473.19
IUPAC NameN-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCn1nnc2ccccc21)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C29H23N5O2/c35-28(30-19-34-26-17-9-8-16-25(26)31-32-34)27-23-14-6-7-15-24(23)29(36)33(27)18-21-12-4-5-13-22(21)20-10-2-1-3-11-20/h1-17,27H,18-19H2,(H,30,35)
InChIKeyJOENVXHRFMHSPD-UHFFFAOYSA-N
XLogP4.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-Benzotriazol-1-ylmethyl)benzamide
CID 726179
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CID 71456813
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 71458675
US9877957, Example 34
CID 118930607
2-[N-(3-Acetylphenyl)-2-(1,2,3-benzotriazol-1-YL)acetamido]-N-benzyl-2-(4-fluorophenyl)acetamide
CID 3188593
2-[2-(Benzotriazol-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 740917
N-[(1S)-1-(benzhydrylcarbamoyl)-3-methyl-butyl]benzotriazole-1-carboxamide
CID 5273823
N-[(1S)-1-benzyl-2-(cyclopentylamino)-2-oxo-ethyl]benzotriazole-1-carboxamide
CID 5273824
N-[(1S)-1-benzyl-2-(cyclohexylamino)-2-oxo-ethyl]benzotriazole-1-carboxamide
CID 5273825
N-[(1S)-1-benzyl-2-(cyclohexylmethylamino)-2-oxo-ethyl]benzotriazole-1-carboxamide
CID 5273826
N-[(1S)-1-benzyl-2-oxo-2-(pyrrolidine-1-carbonylamino)ethyl]benzotriazole-1-carboxamide
CID 5273827
N-[(1S)-2-(benzhydrylamino)-1-benzyl-2-oxo-ethyl]benzotriazole-1-carboxamide
CID 5273828

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (CID 87568381) is N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is O=C(NCn1nnc2ccccc21)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is JOENVXHRFMHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2/c35-28(30-19-34-26-17-9-8-16-25(26)31-32-34)27-23-14-6-7-15-24(23)29(36)33(27)18-21-12-4-5-13-22(21)20-10-2-1-3-11-20/h1-17,27H,18-19H2,(H,30,35).
What are the key properties of N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 87568381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).