2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C30H34F9N9O2 — CID 73022740

IUPAC2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C30H34F9N9O2/c1-4-21-16-23(47(26-41-43-45(3)42-26)17-18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)25-22(5-6-24(40-25)30(37,38)39)48(21)27(49)50-12-11-46-9-7-44(2)8-10-46/h5-6,13-15,21,23H,4,7-12,16-17H2,1-3H3
InChIKeyJSXROUZOPILBLB-UHFFFAOYSA-N
MW723.64 g/mol
LogP5.78
Rot. Bonds8

About 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 73022740) has the molecular formula C30H34F9N9O2 and a molecular weight of 723.64 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID73022740
Molecular FormulaC30H34F9N9O2
Molecular Weight723.64 g/mol
Exact Mass723.27
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C30H34F9N9O2/c1-4-21-16-23(47(26-41-43-45(3)42-26)17-18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)25-22(5-6-24(40-25)30(37,38)39)48(21)27(49)50-12-11-46-9-7-44(2)8-10-46/h5-6,13-15,21,23H,4,7-12,16-17H2,1-3H3
InChIKeyJSXROUZOPILBLB-UHFFFAOYSA-N
XLogP5.78
TPSA95.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.64
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 73022740) is 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OCCN1CCN(C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is JSXROUZOPILBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F9N9O2/c1-4-21-16-23(47(26-41-43-45(3)42-26)17-18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)25-22(5-6-24(40-25)30(37,38)39)48(21)27(49)50-12-11-46-9-7-44(2)8-10-46/h5-6,13-15,21,23H,4,7-12,16-17H2,1-3H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 723.64 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 73022740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).