methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate

C26H25N3O4 — CID 123892011

IUPACmethyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate
SMILESCCC(C(=O)OC)N1C(=O)c2cc(-c3ccc(NC(=O)c4cccnc4)cc3)ccc2C1C
InChIInChI=1S/C26H25N3O4/c1-4-23(26(32)33-3)29-16(2)21-12-9-18(14-22(21)25(29)31)17-7-10-20(11-8-17)28-24(30)19-6-5-13-27-15-19/h5-16,23H,4H2,1-3H3,(H,28,30)
InChIKeyLQTKVBIGICITDF-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.47
Rot. Bonds6

About methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate

methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate (PubChem CID 123892011) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate
PubChem CID123892011
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Namemethyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate
SMILESCCC(C(=O)OC)N1C(=O)c2cc(-c3ccc(NC(=O)c4cccnc4)cc3)ccc2C1C
InChIInChI=1S/C26H25N3O4/c1-4-23(26(32)33-3)29-16(2)21-12-9-18(14-22(21)25(29)31)17-7-10-20(11-8-17)28-24(30)19-6-5-13-27-15-19/h5-16,23H,4H2,1-3H3,(H,28,30)
InChIKeyLQTKVBIGICITDF-UHFFFAOYSA-N
XLogP4.47
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 123307237
methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306451
methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 140643612
2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307051
2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
CID 108925012
N-(4-acetamidophenyl)pyridine-3-carboxamide
CID 766053
N-[2-methoxy-4-[3-methoxy-4-(pyridine-3-carbonylamino)phenyl]phenyl]pyridine-3-carboxamide
CID 2852997
N-[4-(3-methoxyanilino)phenyl]pyridine-3-carboxamide
CID 112987448
ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
CID 112989376
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
N-(3-pyridin-3-ylphenyl)pyridine-3-carboxamide
CID 110461666
1,3-dioxo-2-propan-2-yl-N-[4-[(pyridine-3-carbonylamino)methyl]phenyl]isoindole-5-carboxamide
CID 108925509

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate (CID 123892011) is methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate is CCC(C(=O)OC)N1C(=O)c2cc(-c3ccc(NC(=O)c4cccnc4)cc3)ccc2C1C.
What is the InChIKey of methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate?
The InChIKey is LQTKVBIGICITDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-4-23(26(32)33-3)29-16(2)21-12-9-18(14-22(21)25(29)31)17-7-10-20(11-8-17)28-24(30)19-6-5-13-27-15-19/h5-16,23H,4H2,1-3H3,(H,28,30).
What are the key properties of methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate?
methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 443.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 123892011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).