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

C25H31N3O2 — CID 25218271

IUPAC4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C25H31N3O2/c1-18(2)26-24(29)20-7-5-19(6-8-20)21-9-10-23-22(17-21)11-14-28(25(23)30)16-15-27-12-3-4-13-27/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,26,29)
InChIKeyJNCFRSSGRSZAKC-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.59
Rot. Bonds6

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

4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide (PubChem CID 25218271) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide
PubChem CID25218271
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
InChIInChI=1S/C25H31N3O2/c1-18(2)26-24(29)20-7-5-19(6-8-20)21-9-10-23-22(17-21)11-14-28(25(23)30)16-15-27-12-3-4-13-27/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,26,29)
InChIKeyJNCFRSSGRSZAKC-UHFFFAOYSA-N
XLogP3.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.59
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]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide (CID 25218271) is 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide is CC(C)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]-N-propan-2-ylbenzamide?
The InChIKey is JNCFRSSGRSZAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18(2)26-24(29)20-7-5-19(6-8-20)21-9-10-23-22(17-21)11-14-28(25(23)30)16-15-27-12-3-4-13-27/h5-10,17-18H,3-4,11-16H2,1-2H3,(H,26,29).
What are the key properties of 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide?
4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]-N-propan-2-ylbenzamide has a molecular weight of 405.54 g/mol, XLogP of 3.59, 6 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]-N-propan-2-ylbenzamide is sourced from PubChem (CID 25218271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).