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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).