(1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide

C26H26N2O3 — CID 92730805

IUPAC(1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1c2ccccc2C(=O)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H26N2O3/c1-17(2)18-12-14-20(15-13-18)28-24(21-9-5-6-10-22(21)26(28)30)25(29)27-16-19-8-4-7-11-23(19)31-3/h4-15,17,24H,16H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyPHBHLFSEBXZOFP-DEOSSOPVSA-N
MW414.51 g/mol
LogP4.84
Rot. Bonds6

About (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide

(1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide (PubChem CID 92730805) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide
PubChem CID92730805
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1c2ccccc2C(=O)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H26N2O3/c1-17(2)18-12-14-20(15-13-18)28-24(21-9-5-6-10-22(21)26(28)30)25(29)27-16-19-8-4-7-11-23(19)31-3/h4-15,17,24H,16H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyPHBHLFSEBXZOFP-DEOSSOPVSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-bis(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995070
2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 24803934
(3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7741007
2-(4-ethoxyphenyl)-N-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 50808049
N-[(2-methoxyphenyl)methyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 2175728
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110374015
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68774711
2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071197
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110373885
2-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549066
N-[(2-methoxyphenyl)methyl]-2-[6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 71839563
(3R,9bR)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853490

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide?
The IUPAC name of (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide (CID 92730805) is (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide is COc1ccccc1CNC(=O)[C@@H]1c2ccccc2C(=O)N1c1ccc(C(C)C)cc1.
What is the InChIKey of (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide?
The InChIKey is PHBHLFSEBXZOFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17(2)18-12-14-20(15-13-18)28-24(21-9-5-6-10-22(21)26(28)30)25(29)27-16-19-8-4-7-11-23(19)31-3/h4-15,17,24H,16H2,1-3H3,(H,27,29)/t24-/m0/s1.
What are the key properties of (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide?
(1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 92730805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).