propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate

C37H42F6N4O2 — CID 11600069

IUPACpropan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate
SMILESCCC1C(C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cnc3c(c2)CCCC3)c2nc3c(cc2N1C(=O)OC(C)C)CCCC3
InChIInChI=1S/C37H42F6N4O2/c1-5-31-22(4)34(33-32(47(31)35(48)49-21(2)3)17-25-11-7-9-13-30(25)45-33)46(28-16-24-10-6-8-12-29(24)44-19-28)20-23-14-26(36(38,39)40)18-27(15-23)37(41,42)43/h14-19,21-22,31,34H,5-13,20H2,1-4H3
InChIKeyXRJSLDAHPAFUPU-UHFFFAOYSA-N
MW688.76 g/mol
LogP9.80
Rot. Bonds6

About propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate

propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate (PubChem CID 11600069) has the molecular formula C37H42F6N4O2 and a molecular weight of 688.76 g/mol. Its IUPAC name is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate
PubChem CID11600069
Molecular FormulaC37H42F6N4O2
Molecular Weight688.76 g/mol
Exact Mass688.32
IUPAC Namepropan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate
SMILESCCC1C(C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cnc3c(c2)CCCC3)c2nc3c(cc2N1C(=O)OC(C)C)CCCC3
InChIInChI=1S/C37H42F6N4O2/c1-5-31-22(4)34(33-32(47(31)35(48)49-21(2)3)17-25-11-7-9-13-30(25)45-33)46(28-16-24-10-6-8-12-29(24)44-19-28)20-23-14-26(36(38,39)40)18-27(15-23)37(41,42)43/h14-19,21-22,31,34H,5-13,20H2,1-4H3
InChIKeyXRJSLDAHPAFUPU-UHFFFAOYSA-N
XLogP9.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate (CID 11600069) is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate is CCC1C(C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cnc3c(c2)CCCC3)c2nc3c(cc2N1C(=O)OC(C)C)CCCC3.
What is the InChIKey of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate?
The InChIKey is XRJSLDAHPAFUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F6N4O2/c1-5-31-22(4)34(33-32(47(31)35(48)49-21(2)3)17-25-11-7-9-13-30(25)45-33)46(28-16-24-10-6-8-12-29(24)44-19-28)20-23-14-26(36(38,39)40)18-27(15-23)37(41,42)43/h14-19,21-22,31,34H,5-13,20H2,1-4H3.
What are the key properties of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate?
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate has a molecular weight of 688.76 g/mol, XLogP of 9.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5,6,7,8-tetrahydroquinolin-3-yl)amino]-2-ethyl-3-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g][1,5]naphthyridine-1-carboxylate is sourced from PubChem (CID 11600069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).