3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide

C28H35ClN6O2 — CID 25146412

IUPAC3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C28H35ClN6O2/c1-34(2)12-6-10-31-28(37)20-15-22(32-25-9-11-30-26-17-21(29)7-8-24(25)26)18-23(16-20)33-27(36)19-35-13-4-3-5-14-35/h7-9,11,15-18H,3-6,10,12-14,19H2,1-2H3,(H,30,32)(H,31,37)(H,33,36)
InChIKeyLTNOFXLGDDNJGH-UHFFFAOYSA-N
MW523.08 g/mol
LogP4.74
Rot. Bonds10

About 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide

3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide (PubChem CID 25146412) has the molecular formula C28H35ClN6O2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide.

Molecular Properties

Compound Name3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide
PubChem CID25146412
Molecular FormulaC28H35ClN6O2
Molecular Weight523.08 g/mol
Exact Mass522.25
IUPAC Name3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C28H35ClN6O2/c1-34(2)12-6-10-31-28(37)20-15-22(32-25-9-11-30-26-17-21(29)7-8-24(25)26)18-23(16-20)33-27(36)19-35-13-4-3-5-14-35/h7-9,11,15-18H,3-6,10,12-14,19H2,1-2H3,(H,30,32)(H,31,37)(H,33,36)
InChIKeyLTNOFXLGDDNJGH-UHFFFAOYSA-N
XLogP4.74
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.08
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide?
The IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide (CID 25146412) is 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide.
What is the SMILES notation for 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide?
The canonical SMILES for 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide is CN(C)CCCNC(=O)c1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide?
The InChIKey is LTNOFXLGDDNJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O2/c1-34(2)12-6-10-31-28(37)20-15-22(32-25-9-11-30-26-17-21(29)7-8-24(25)26)18-23(16-20)33-27(36)19-35-13-4-3-5-14-35/h7-9,11,15-18H,3-6,10,12-14,19H2,1-2H3,(H,30,32)(H,31,37)(H,33,36).
What are the key properties of 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide?
3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide has a molecular weight of 523.08 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloroquinolin-4-yl)amino]-N-[3-(dimethylamino)propyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide is sourced from PubChem (CID 25146412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).