3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

C25H36N4O2 — CID 644647

IUPAC3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)NC3CCCCC3)cc2c1
InChIInChI=1S/C25H36N4O2/c1-2-19-10-11-23-20(16-19)17-21(24(30)27-23)18-29(15-14-28-12-6-7-13-28)25(31)26-22-8-4-3-5-9-22/h10-11,16-17,22H,2-9,12-15,18H2,1H3,(H,26,31)(H,27,30)
InChIKeyDHRAYIXXPBNDHS-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.03
Rot. Bonds7

About 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 644647) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID644647
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)NC3CCCCC3)cc2c1
InChIInChI=1S/C25H36N4O2/c1-2-19-10-11-23-20(16-19)17-21(24(30)27-23)18-29(15-14-28-12-6-7-13-28)25(31)26-22-8-4-3-5-9-22/h10-11,16-17,22H,2-9,12-15,18H2,1H3,(H,26,31)(H,27,30)
InChIKeyDHRAYIXXPBNDHS-UHFFFAOYSA-N
XLogP4.03
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 644647) is 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea is CCc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)NC3CCCCC3)cc2c1.
What is the InChIKey of 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is DHRAYIXXPBNDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-2-19-10-11-23-20(16-19)17-21(24(30)27-23)18-29(15-14-28-12-6-7-13-28)25(31)26-22-8-4-3-5-9-22/h10-11,16-17,22H,2-9,12-15,18H2,1H3,(H,26,31)(H,27,30).
What are the key properties of 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 424.59 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 644647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).