2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione

C23H22IN3O2 — CID 68634848

IUPAC2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESCCN(C)Cc1nc2cc(I)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22IN3O2/c1-4-26(3)13-21-19(11-15-9-10-16(24)12-20(15)25-21)14(2)27-22(28)17-7-5-6-8-18(17)23(27)29/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1
InChIKeyFWAOPNWCHNWPHA-AWEZNQCLSA-N
MW499.35 g/mol
LogP4.65
Rot. Bonds5

About 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 68634848) has the molecular formula C23H22IN3O2 and a molecular weight of 499.35 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID68634848
Molecular FormulaC23H22IN3O2
Molecular Weight499.35 g/mol
Exact Mass499.08
IUPAC Name2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESCCN(C)Cc1nc2cc(I)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22IN3O2/c1-4-26(3)13-21-19(11-15-9-10-16(24)12-20(15)25-21)14(2)27-22(28)17-7-5-6-8-18(17)23(27)29/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1
InChIKeyFWAOPNWCHNWPHA-AWEZNQCLSA-N
XLogP4.65
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione (CID 68634848) is 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione is CCN(C)Cc1nc2cc(I)ccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is FWAOPNWCHNWPHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22IN3O2/c1-4-26(3)13-21-19(11-15-9-10-16(24)12-20(15)25-21)14(2)27-22(28)17-7-5-6-8-18(17)23(27)29/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione?
2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 499.35 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-iodoquinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 68634848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).