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

C27H28N2O3 — CID 68774423

IUPACN-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C27H28N2O3/c1-27(2,3)28-25(30)24-22-15-14-20(32-4)16-23(22)26(31)29(24)17-19-12-8-9-13-21(19)18-10-6-5-7-11-18/h5-16,24H,17H2,1-4H3,(H,28,30)
InChIKeyHMIDWZJRKIHHSW-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.97
Rot. Bonds5

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

N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 68774423) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
PubChem CID68774423
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC NameN-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C27H28N2O3/c1-27(2,3)28-25(30)24-22-15-14-20(32-4)16-23(22)26(31)29(24)17-19-12-8-9-13-21(19)18-10-6-5-7-11-18/h5-16,24H,17H2,1-4H3,(H,28,30)
InChIKeyHMIDWZJRKIHHSW-UHFFFAOYSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.97
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-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (CID 68774423) is N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is COc1ccc2c(c1)C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is HMIDWZJRKIHHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-27(2,3)28-25(30)24-22-15-14-20(32-4)16-23(22)26(31)29(24)17-19-12-8-9-13-21(19)18-10-6-5-7-11-18/h5-16,24H,17H2,1-4H3,(H,28,30).
What are the key properties of N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
N-tert-butyl-5-methoxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 4.97, 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-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68774423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).