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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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).