[(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium

C29H31N4O2+ — CID 171537630

IUPAC[(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc4c(c3)CN([C@H](CC)CC[N+]#C)C4=O)c2)cc1NC
InChIInChI=1S/C29H31N4O2/c1-5-23(13-14-31-3)33-18-22-15-21(9-11-27(22)29(33)34)20-7-6-8-24(16-20)35-25-10-12-26(19(2)30)28(17-25)32-4/h3,6-12,15-17,23,30,32H,5,13-14,18H2,1-2,4H3/q+1/b30-19+/t23-/m1/s1
InChIKeyASFSDRDOHIYZNH-QXGKLVPHSA-N
MW467.59 g/mol
LogP6.66
Rot. Bonds9

About [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium

[(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium (PubChem CID 171537630) has the molecular formula C29H31N4O2+ and a molecular weight of 467.59 g/mol. Its IUPAC name is [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium.

Molecular Properties

Compound Name[(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium
PubChem CID171537630
Molecular FormulaC29H31N4O2+
Molecular Weight467.59 g/mol
Exact Mass467.24
IUPAC Name[(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc4c(c3)CN([C@H](CC)CC[N+]#C)C4=O)c2)cc1NC
InChIInChI=1S/C29H31N4O2/c1-5-23(13-14-31-3)33-18-22-15-21(9-11-27(22)29(33)34)20-7-6-8-24(16-20)35-25-10-12-26(19(2)30)28(17-25)32-4/h3,6-12,15-17,23,30,32H,5,13-14,18H2,1-2,4H3/q+1/b30-19+/t23-/m1/s1
InChIKeyASFSDRDOHIYZNH-QXGKLVPHSA-N
XLogP6.66
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium?
The IUPAC name of [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium (CID 171537630) is [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium.
What is the SMILES notation for [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium?
The canonical SMILES for [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium is [H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc4c(c3)CN([C@H](CC)CC[N+]#C)C4=O)c2)cc1NC.
What is the InChIKey of [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium?
The InChIKey is ASFSDRDOHIYZNH-QXGKLVPHSA-N. The full InChI is InChI=1S/C29H31N4O2/c1-5-23(13-14-31-3)33-18-22-15-21(9-11-27(22)29(33)34)20-7-6-8-24(16-20)35-25-10-12-26(19(2)30)28(17-25)32-4/h3,6-12,15-17,23,30,32H,5,13-14,18H2,1-2,4H3/q+1/b30-19+/t23-/m1/s1.
What are the key properties of [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium?
[(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium has a molecular weight of 467.59 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[6-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-3-oxo-1H-isoindol-2-yl]pentyl]-methylidyneazanium is sourced from PubChem (CID 171537630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).