4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide

C22H25N3O2 — CID 25218402

IUPAC4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C22H25N3O2/c23-21(26)17-5-3-16(4-6-17)18-7-8-20-19(15-18)9-12-25(22(20)27)14-13-24-10-1-2-11-24/h3-8,15H,1-2,9-14H2,(H2,23,26)
InChIKeyCCHLSEPSYHUUJN-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.55
Rot. Bonds5

About 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide

4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide (PubChem CID 25218402) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound Name4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
PubChem CID25218402
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C22H25N3O2/c23-21(26)17-5-3-16(4-6-17)18-7-8-20-19(15-18)9-12-25(22(20)27)14-13-24-10-1-2-11-24/h3-8,15H,1-2,9-14H2,(H2,23,26)
InChIKeyCCHLSEPSYHUUJN-UHFFFAOYSA-N
XLogP2.55
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The IUPAC name of 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide (CID 25218402) is 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The canonical SMILES for 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide is NC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.
What is the InChIKey of 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The InChIKey is CCHLSEPSYHUUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-21(26)17-5-3-16(4-6-17)18-7-8-20-19(15-18)9-12-25(22(20)27)14-13-24-10-1-2-11-24/h3-8,15H,1-2,9-14H2,(H2,23,26).
What are the key properties of 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide has a molecular weight of 363.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 25218402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).