2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione

C21H23N3O2 — CID 23646032

IUPAC2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
SMILESNC(CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C21H23N3O2/c22-19(21(26)24-13-17-7-3-4-8-18(17)14-24)11-20(25)23-10-9-15-5-1-2-6-16(15)12-23/h1-8,19H,9-14,22H2
InChIKeyALYDHKYIEHDFLS-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.83
Rot. Bonds3

About 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione

2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione (PubChem CID 23646032) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
PubChem CID23646032
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
SMILESNC(CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C21H23N3O2/c22-19(21(26)24-13-17-7-3-4-8-18(17)14-24)11-20(25)23-10-9-15-5-1-2-6-16(15)12-23/h1-8,19H,9-14,22H2
InChIKeyALYDHKYIEHDFLS-UHFFFAOYSA-N
XLogP1.83
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
The IUPAC name of 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione (CID 23646032) is 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione.
What is the SMILES notation for 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
The canonical SMILES for 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione is NC(CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
The InChIKey is ALYDHKYIEHDFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-19(21(26)24-13-17-7-3-4-8-18(17)14-24)11-20(25)23-10-9-15-5-1-2-6-16(15)12-23/h1-8,19H,9-14,22H2.
What are the key properties of 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione?
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione has a molecular weight of 349.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione is sourced from PubChem (CID 23646032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).