4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide

C28H35ClN4O2 — CID 66703688

IUPAC4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide
SMILESCN1C(=O)CCc2ccc(NC(=O)c3ccc(Cl)cc3NC3(CN4CCCC4)CCCCC3)cc21
InChIInChI=1S/C28H35ClN4O2/c1-32-25-18-22(10-7-20(25)8-12-26(32)34)30-27(35)23-11-9-21(29)17-24(23)31-28(13-3-2-4-14-28)19-33-15-5-6-16-33/h7,9-11,17-18,31H,2-6,8,12-16,19H2,1H3,(H,30,35)
InChIKeyZLXSJPUOLVQCGZ-UHFFFAOYSA-N
MW495.07 g/mol
LogP5.71
Rot. Bonds6

About 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide

4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide (PubChem CID 66703688) has the molecular formula C28H35ClN4O2 and a molecular weight of 495.07 g/mol. Its IUPAC name is 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide
PubChem CID66703688
Molecular FormulaC28H35ClN4O2
Molecular Weight495.07 g/mol
Exact Mass494.24
IUPAC Name4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide
SMILESCN1C(=O)CCc2ccc(NC(=O)c3ccc(Cl)cc3NC3(CN4CCCC4)CCCCC3)cc21
InChIInChI=1S/C28H35ClN4O2/c1-32-25-18-22(10-7-20(25)8-12-26(32)34)30-27(35)23-11-9-21(29)17-24(23)31-28(13-3-2-4-14-28)19-33-15-5-6-16-33/h7,9-11,17-18,31H,2-6,8,12-16,19H2,1H3,(H,30,35)
InChIKeyZLXSJPUOLVQCGZ-UHFFFAOYSA-N
XLogP5.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide?
The IUPAC name of 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide (CID 66703688) is 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide is CN1C(=O)CCc2ccc(NC(=O)c3ccc(Cl)cc3NC3(CN4CCCC4)CCCCC3)cc21.
What is the InChIKey of 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide?
The InChIKey is ZLXSJPUOLVQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2/c1-32-25-18-22(10-7-20(25)8-12-26(32)34)30-27(35)23-11-9-21(29)17-24(23)31-28(13-3-2-4-14-28)19-33-15-5-6-16-33/h7,9-11,17-18,31H,2-6,8,12-16,19H2,1H3,(H,30,35).
What are the key properties of 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide?
4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide has a molecular weight of 495.07 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]benzamide is sourced from PubChem (CID 66703688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).