N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

C28H30N2O3 — CID 68770356

IUPACN-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCOc1ccc2c(c1C)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C28H30N2O3/c1-18-23(33-5)16-15-22-24(18)27(32)30(25(22)26(31)29-28(2,3)4)17-20-13-9-10-14-21(20)19-11-7-6-8-12-19/h6-16,25H,17H2,1-5H3,(H,29,31)
InChIKeyBGAAUQZBXZNYPM-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.28
Rot. Bonds5

About N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 68770356) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
PubChem CID68770356
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC NameN-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCOc1ccc2c(c1C)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C28H30N2O3/c1-18-23(33-5)16-15-22-24(18)27(32)30(25(22)26(31)29-28(2,3)4)17-20-13-9-10-14-21(20)19-11-7-6-8-12-19/h6-16,25H,17H2,1-5H3,(H,29,31)
InChIKeyBGAAUQZBXZNYPM-UHFFFAOYSA-N
XLogP5.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (CID 68770356) is N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is COc1ccc2c(c1C)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is BGAAUQZBXZNYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-18-23(33-5)16-15-22-24(18)27(32)30(25(22)26(31)29-28(2,3)4)17-20-13-9-10-14-21(20)19-11-7-6-8-12-19/h6-16,25H,17H2,1-5H3,(H,29,31).
What are the key properties of N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-methoxy-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68770356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).