1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea

C24H30N4O2 — CID 78892306

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESCC(CNC(=O)Nc1ccc(CN2CCCC2=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H30N4O2/c1-18(27-14-12-20-5-2-3-6-21(20)17-27)15-25-24(30)26-22-10-8-19(9-11-22)16-28-13-4-7-23(28)29/h2-3,5-6,8-11,18H,4,7,12-17H2,1H3,(H2,25,26,30)
InChIKeyJBBNRYLHHQZXQY-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.38
Rot. Bonds6

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea (PubChem CID 78892306) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
PubChem CID78892306
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESCC(CNC(=O)Nc1ccc(CN2CCCC2=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H30N4O2/c1-18(27-14-12-20-5-2-3-6-21(20)17-27)15-25-24(30)26-22-10-8-19(9-11-22)16-28-13-4-7-23(28)29/h2-3,5-6,8-11,18H,4,7,12-17H2,1H3,(H2,25,26,30)
InChIKeyJBBNRYLHHQZXQY-UHFFFAOYSA-N
XLogP3.38
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea (CID 78892306) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea is CC(CNC(=O)Nc1ccc(CN2CCCC2=O)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
The InChIKey is JBBNRYLHHQZXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-18(27-14-12-20-5-2-3-6-21(20)17-27)15-25-24(30)26-22-10-8-19(9-11-22)16-28-13-4-7-23(28)29/h2-3,5-6,8-11,18H,4,7,12-17H2,1H3,(H2,25,26,30).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea has a molecular weight of 406.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 78892306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).