1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea

C25H30N4O2 — CID 650072

IUPAC1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1C
InChIInChI=1S/C25H30N4O2/c1-18-10-11-20-16-21(24(30)27-23(20)19(18)2)17-29(15-14-28-12-6-7-13-28)25(31)26-22-8-4-3-5-9-22/h3-5,8-11,16H,6-7,12-15,17H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyQYMFQXYAKSFAPE-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.27
Rot. Bonds6

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 650072) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID650072
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1C
InChIInChI=1S/C25H30N4O2/c1-18-10-11-20-16-21(24(30)27-23(20)19(18)2)17-29(15-14-28-12-6-7-13-28)25(31)26-22-8-4-3-5-9-22/h3-5,8-11,16H,6-7,12-15,17H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyQYMFQXYAKSFAPE-UHFFFAOYSA-N
XLogP4.27
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea (CID 650072) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea is Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3)c(=O)[nH]c2c1C.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is QYMFQXYAKSFAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-10-11-20-16-21(24(30)27-23(20)19(18)2)17-29(15-14-28-12-6-7-13-28)25(31)26-22-8-4-3-5-9-22/h3-5,8-11,16H,6-7,12-15,17H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 418.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 650072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).