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

C26H29N5O2 — CID 171537631

IUPAC2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane
SMILESCC.[H]/N=C/c1ccc(Oc2ccnc(-c3ccc4c(c3)CN(C3CNC3)C4=O)c2)cc1NC
InChIInChI=1S/C24H23N5O2.C2H6/c1-26-22-9-19(4-2-16(22)11-25)31-20-6-7-28-23(10-20)15-3-5-21-17(8-15)14-29(24(21)30)18-12-27-13-18;1-2/h2-11,18,25-27H,12-14H2,1H3;1-2H3/b25-11+;
InChIKeyJBQQRHUXMDZRSF-ZRASAZTRSA-N
MW443.55 g/mol
LogP4.53
Rot. Bonds6

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

2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane (PubChem CID 171537631) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane
PubChem CID171537631
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane
SMILESCC.[H]/N=C/c1ccc(Oc2ccnc(-c3ccc4c(c3)CN(C3CNC3)C4=O)c2)cc1NC
InChIInChI=1S/C24H23N5O2.C2H6/c1-26-22-9-19(4-2-16(22)11-25)31-20-6-7-28-23(10-20)15-3-5-21-17(8-15)14-29(24(21)30)18-12-27-13-18;1-2/h2-11,18,25-27H,12-14H2,1H3;1-2H3/b25-11+;
InChIKeyJBQQRHUXMDZRSF-ZRASAZTRSA-N
XLogP4.53
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane?
The IUPAC name of 2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane (CID 171537631) is 2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane.
What is the SMILES notation for 2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane?
The canonical SMILES for 2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane is CC.[H]/N=C/c1ccc(Oc2ccnc(-c3ccc4c(c3)CN(C3CNC3)C4=O)c2)cc1NC.
What is the InChIKey of 2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane?
The InChIKey is JBQQRHUXMDZRSF-ZRASAZTRSA-N. The full InChI is InChI=1S/C24H23N5O2.C2H6/c1-26-22-9-19(4-2-16(22)11-25)31-20-6-7-28-23(10-20)15-3-5-21-17(8-15)14-29(24(21)30)18-12-27-13-18;1-2/h2-11,18,25-27H,12-14H2,1H3;1-2H3/b25-11+;.
What are the key properties of 2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane?
2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane has a molecular weight of 443.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane is sourced from PubChem (CID 171537631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).