3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide

C28H36N4O4 — CID 15987878

IUPAC3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc(OCC)c1OCC
InChIInChI=1S/C28H36N4O4/c1-6-34-24-16-20(17-25(35-7-2)27(24)36-8-3)28(33)29-21-9-10-23-22(18-21)19(4)15-26(30-23)32-13-11-31(5)12-14-32/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,29,33)
InChIKeyNMXNEDHWJAESCI-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.74
Rot. Bonds9

About 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide

3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide (PubChem CID 15987878) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
PubChem CID15987878
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc(OCC)c1OCC
InChIInChI=1S/C28H36N4O4/c1-6-34-24-16-20(17-25(35-7-2)27(24)36-8-3)28(33)29-21-9-10-23-22(18-21)19(4)15-26(30-23)32-13-11-31(5)12-14-32/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,29,33)
InChIKeyNMXNEDHWJAESCI-UHFFFAOYSA-N
XLogP4.74
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide (CID 15987878) is 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide is CCOc1cc(C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide?
The InChIKey is NMXNEDHWJAESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-6-34-24-16-20(17-25(35-7-2)27(24)36-8-3)28(33)29-21-9-10-23-22(18-21)19(4)15-26(30-23)32-13-11-31(5)12-14-32/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,29,33).
What are the key properties of 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide?
3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide has a molecular weight of 492.62 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide is sourced from PubChem (CID 15987878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).