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

C24H29N3O2 — CID 25218268

IUPACN-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C24H29N3O2/c1-2-25-23(28)19-7-5-18(6-8-19)20-9-10-22-21(17-20)11-14-27(24(22)29)16-15-26-12-3-4-13-26/h5-10,17H,2-4,11-16H2,1H3,(H,25,28)
InChIKeyQAXSLEDHLDQAFD-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.20
Rot. Bonds6

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

N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide (PubChem CID 25218268) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
PubChem CID25218268
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C24H29N3O2/c1-2-25-23(28)19-7-5-18(6-8-19)20-9-10-22-21(17-20)11-14-27(24(22)29)16-15-26-12-3-4-13-26/h5-10,17H,2-4,11-16H2,1H3,(H,25,28)
InChIKeyQAXSLEDHLDQAFD-UHFFFAOYSA-N
XLogP3.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The IUPAC name of N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide (CID 25218268) is N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The canonical SMILES for N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide is CCNC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1.
What is the InChIKey of N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
The InChIKey is QAXSLEDHLDQAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-25-23(28)19-7-5-18(6-8-19)20-9-10-22-21(17-20)11-14-27(24(22)29)16-15-26-12-3-4-13-26/h5-10,17H,2-4,11-16H2,1H3,(H,25,28).
What are the key properties of N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide?
N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide has a molecular weight of 391.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 25218268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).