4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide

C28H27N3O2 — CID 168879290

IUPAC4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)c3cccnc23)cc1
InChIInChI=1S/C28H27N3O2/c1-30(2)28(32)21-11-9-20(10-12-21)19-33-26-14-13-24(25-8-5-15-29-27(25)26)18-31-16-22-6-3-4-7-23(22)17-31/h3-15H,16-19H2,1-2H3
InChIKeyKZJIEKBBFVNEQW-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.03
Rot. Bonds6

About 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide

4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide (PubChem CID 168879290) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide
PubChem CID168879290
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)c3cccnc23)cc1
InChIInChI=1S/C28H27N3O2/c1-30(2)28(32)21-11-9-20(10-12-21)19-33-26-14-13-24(25-8-5-15-29-27(25)26)18-31-16-22-6-3-4-7-23(22)17-31/h3-15H,16-19H2,1-2H3
InChIKeyKZJIEKBBFVNEQW-UHFFFAOYSA-N
XLogP5.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide (CID 168879290) is 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)c3cccnc23)cc1.
What is the InChIKey of 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide?
The InChIKey is KZJIEKBBFVNEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-30(2)28(32)21-11-9-20(10-12-21)19-33-26-14-13-24(25-8-5-15-29-27(25)26)18-31-16-22-6-3-4-7-23(22)17-31/h3-15H,16-19H2,1-2H3.
What are the key properties of 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide?
4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide has a molecular weight of 437.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 168879290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).