5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one

C27H29N5O2 — CID 171537702

IUPAC5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc4c(c3)CN(C3CCN(C)CC3)C4=O)c2)cc1NC
InChIInChI=1S/C27H29N5O2/c1-29-25-14-22(5-3-19(25)16-28)34-23-7-10-30-26(15-23)18-4-6-24-20(13-18)17-32(27(24)33)21-8-11-31(2)12-9-21/h3-7,10,13-16,21,28-29H,8-9,11-12,17H2,1-2H3/b28-16+
InChIKeyFHMHFLFBMAYEDX-LQKURTRISA-N
MW455.56 g/mol
LogP4.63
Rot. Bonds6

About 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one

5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one (PubChem CID 171537702) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
PubChem CID171537702
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc4c(c3)CN(C3CCN(C)CC3)C4=O)c2)cc1NC
InChIInChI=1S/C27H29N5O2/c1-29-25-14-22(5-3-19(25)16-28)34-23-7-10-30-26(15-23)18-4-6-24-20(13-18)17-32(27(24)33)21-8-11-31(2)12-9-21/h3-7,10,13-16,21,28-29H,8-9,11-12,17H2,1-2H3/b28-16+
InChIKeyFHMHFLFBMAYEDX-LQKURTRISA-N
XLogP4.63
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane
CID 171537631
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride
CID 171537404
2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one
CID 171537228
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide
CID 171537501
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-methylbenzamide
CID 171537685
2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 174247797
N-[(2S,3S)-1,2-dimethylazetidin-3-yl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537423
2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537504
N-[2-fluoro-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-6-methylphenyl]azetidin-3-amine
CID 171537422
N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537571
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 171537594
4-[4-[3-(ethylamino)-4-methanimidoylphenoxy]-2-pyridinyl]-2-methylbenzamide
CID 171537255

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one (CID 171537702) is 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one is [H]/N=C/c1ccc(Oc2ccnc(-c3ccc4c(c3)CN(C3CCN(C)CC3)C4=O)c2)cc1NC.
What is the InChIKey of 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one?
The InChIKey is FHMHFLFBMAYEDX-LQKURTRISA-N. The full InChI is InChI=1S/C27H29N5O2/c1-29-25-14-22(5-3-19(25)16-28)34-23-7-10-30-26(15-23)18-4-6-24-20(13-18)17-32(27(24)33)21-8-11-31(2)12-9-21/h3-7,10,13-16,21,28-29H,8-9,11-12,17H2,1-2H3/b28-16+.
What are the key properties of 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one?
5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one has a molecular weight of 455.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 171537702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).