1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea

C29H27ClN4O3 — CID 71208667

IUPAC1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C29H27ClN4O3/c30-22-11-12-25-26(17-22)34(24-9-5-2-6-10-24)19-21(27(25)35)18-31-29(37)32-23-13-15-33(16-14-23)28(36)20-7-3-1-4-8-20/h1-12,17,19,23H,13-16,18H2,(H2,31,32,37)
InChIKeyCHQBLUPTDYWMRG-UHFFFAOYSA-N
MW515.01 g/mol
LogP4.75
Rot. Bonds5

About 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea

1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea (PubChem CID 71208667) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea
PubChem CID71208667
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C29H27ClN4O3/c30-22-11-12-25-26(17-22)34(24-9-5-2-6-10-24)19-21(27(25)35)18-31-29(37)32-23-13-15-33(16-14-23)28(36)20-7-3-1-4-8-20/h1-12,17,19,23H,13-16,18H2,(H2,31,32,37)
InChIKeyCHQBLUPTDYWMRG-UHFFFAOYSA-N
XLogP4.75
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea?
The IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea (CID 71208667) is 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea.
What is the SMILES notation for 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea?
The canonical SMILES for 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea is O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)NC1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea?
The InChIKey is CHQBLUPTDYWMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c30-22-11-12-25-26(17-22)34(24-9-5-2-6-10-24)19-21(27(25)35)18-31-29(37)32-23-13-15-33(16-14-23)28(36)20-7-3-1-4-8-20/h1-12,17,19,23H,13-16,18H2,(H2,31,32,37).
What are the key properties of 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea?
1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea has a molecular weight of 515.01 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzoylpiperidin-4-yl)-3-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]urea is sourced from PubChem (CID 71208667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).